(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate

C76H92ClN15O7S3 — CID 159033088

IUPAC(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.CC(C)(C)OC(N)=O.Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccnc(Cl)c3)CCN12
InChIInChI=1S/C27H33N5O3S.C22H23ClN4OS.C22H25N5OS.C5H11NO2/c1-27(2,3)35-26(34)30-23-15-20(10-11-28-23)31-12-13-32-21(16-31)14-19(25(32)33)8-4-6-18-7-5-9-22-24(18)36-17-29-22;2*23-20-12-17(7-8-24-20)26-9-10-27-18(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;1-5(2,3)8-4(6)7/h5,7,9-11,15,17,19,21H,4,6,8,12-14,16H2,1-3H3,(H,28,30,34);2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2;2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2,(H2,23,24);1-3H3,(H2,6,7)/t19-,21-;2*16-,18-;/m000./s1
InChIKeyJVCWVKLPIAPJHD-WESWFRHISA-N
MW1459.32 g/mol
LogP13.72
Rot. Bonds16

About (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate

(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate (PubChem CID 159033088) has the molecular formula C76H92ClN15O7S3 and a molecular weight of 1459.32 g/mol. Its IUPAC name is (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate.

Molecular Properties

Compound Name(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate
PubChem CID159033088
Molecular FormulaC76H92ClN15O7S3
Molecular Weight1459.32 g/mol
Exact Mass1457.62
IUPAC Name(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.CC(C)(C)OC(N)=O.Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccnc(Cl)c3)CCN12
InChIInChI=1S/C27H33N5O3S.C22H23ClN4OS.C22H25N5OS.C5H11NO2/c1-27(2,3)35-26(34)30-23-15-20(10-11-28-23)31-12-13-32-21(16-31)14-19(25(32)33)8-4-6-18-7-5-9-22-24(18)36-17-29-22;2*23-20-12-17(7-8-24-20)26-9-10-27-18(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;1-5(2,3)8-4(6)7/h5,7,9-11,15,17,19,21H,4,6,8,12-14,16H2,1-3H3,(H,28,30,34);2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2;2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2,(H2,23,24);1-3H3,(H2,6,7)/t19-,21-;2*16-,18-;/m000./s1
InChIKeyJVCWVKLPIAPJHD-WESWFRHISA-N
XLogP13.72
TPSA264.66 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.32
LogP ≤ 513.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate
CID 153542398
(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]pyridine-2-carbonitrile;(7S,8aS)-7-(3-imidazo[1,2-a]pyridin-8-ylpropyl)-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-(3-imidazo[1,5-a]pyridin-5-ylpropyl)-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-(tetrazolo[1,5-a]pyridin-5-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[4,3-a]pyridin-5-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 158760866
[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;tert-butyl N-[1-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate
CID 161334934

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate?
The IUPAC name of (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate (CID 159033088) is (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate.
What is the SMILES notation for (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate?
The canonical SMILES for (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate is CC(C)(C)OC(=O)Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.CC(C)(C)OC(N)=O.Nc1cc(N2CCN3C(=O)[C@@H](CCCc4cccc5ncsc45)C[C@H]3C2)ccn1.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccnc(Cl)c3)CCN12.
What is the InChIKey of (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate?
The InChIKey is JVCWVKLPIAPJHD-WESWFRHISA-N. The full InChI is InChI=1S/C27H33N5O3S.C22H23ClN4OS.C22H25N5OS.C5H11NO2/c1-27(2,3)35-26(34)30-23-15-20(10-11-28-23)31-12-13-32-21(16-31)14-19(25(32)33)8-4-6-18-7-5-9-22-24(18)36-17-29-22;2*23-20-12-17(7-8-24-20)26-9-10-27-18(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;1-5(2,3)8-4(6)7/h5,7,9-11,15,17,19,21H,4,6,8,12-14,16H2,1-3H3,(H,28,30,34);2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2;2,4,6-8,12,14,16,18H,1,3,5,9-11,13H2,(H2,23,24);1-3H3,(H2,6,7)/t19-,21-;2*16-,18-;/m000./s1.
What are the key properties of (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate?
(7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate has a molecular weight of 1459.32 g/mol, XLogP of 13.72, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-2-(2-amino-4-pyridinyl)-7-[3-(1,3-benzothiazol-7-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-chloro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;tert-butyl N-[4-[(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-pyridinyl]carbamate;tert-butyl carbamate is sourced from PubChem (CID 159033088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).