(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

C36H43N5O3 — CID 166612135

IUPAC(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCC(C)(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3Cc4cccc(c4)CCCCNc4cc(cc(-c5ncco5)c4)C(=O)N3)CC2)c1
InChIInChI=1S/C36H43N5O3/c1-35(2,3)28-10-14-38-32(22-28)36(11-12-36)40-23-31(42)30-18-25-9-6-8-24(17-25)7-4-5-13-37-29-20-26(33(43)41-30)19-27(21-29)34-39-15-16-44-34/h6,8-10,14-17,19-22,30-31,37,40,42H,4-5,7,11-13,18,23H2,1-3H3,(H,41,43)/t30-,31+/m0/s1
InChIKeySDCGYINFLCQJPQ-IOWSJCHKSA-N
MW593.77 g/mol
LogP5.76
Rot. Bonds6

About (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one

(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (PubChem CID 166612135) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
PubChem CID166612135
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one
SMILESCC(C)(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3Cc4cccc(c4)CCCCNc4cc(cc(-c5ncco5)c4)C(=O)N3)CC2)c1
InChIInChI=1S/C36H43N5O3/c1-35(2,3)28-10-14-38-32(22-28)36(11-12-36)40-23-31(42)30-18-25-9-6-8-24(17-25)7-4-5-13-37-29-20-26(33(43)41-30)19-27(21-29)34-39-15-16-44-34/h6,8-10,14-17,19-22,30-31,37,40,42H,4-5,7,11-13,18,23H2,1-3H3,(H,41,43)/t30-,31+/m0/s1
InChIKeySDCGYINFLCQJPQ-IOWSJCHKSA-N
XLogP5.76
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The IUPAC name of (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one (CID 166612135) is (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one.
What is the SMILES notation for (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The canonical SMILES for (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is CC(C)(C)c1ccnc(C2(NC[C@@H](O)[C@@H]3Cc4cccc(c4)CCCCNc4cc(cc(-c5ncco5)c4)C(=O)N3)CC2)c1.
What is the InChIKey of (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
The InChIKey is SDCGYINFLCQJPQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-35(2,3)28-10-14-38-32(22-28)36(11-12-36)40-23-31(42)30-18-25-9-6-8-24(17-25)7-4-5-13-37-29-20-26(33(43)41-30)19-27(21-29)34-39-15-16-44-34/h6,8-10,14-17,19-22,30-31,37,40,42H,4-5,7,11-13,18,23H2,1-3H3,(H,41,43)/t30-,31+/m0/s1.
What are the key properties of (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one?
(4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one has a molecular weight of 593.77 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-18-(1,3-oxazol-2-yl)-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(20),6,8,10(21),16,18-hexaen-2-one is sourced from PubChem (CID 166612135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).