(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C21H37N5O3 — CID 45361074

IUPAC(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)CC1
InChIInChI=1S/C21H37N5O3/c1-23-8-5-16(6-9-23)26-10-7-18-20(26)21(28)22-15-17(24(18)2)3-4-19(27)25-11-13-29-14-12-25/h16-18,20H,3-15H2,1-2H3,(H,22,28)/t17-,18+,20-/m0/s1
InChIKeySATKHVNCMMZPHT-NSHGMRRFSA-N
MW407.56 g/mol
LogP-0.41
Rot. Bonds4

About (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361074) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361074
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Name(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)CC1
InChIInChI=1S/C21H37N5O3/c1-23-8-5-16(6-9-23)26-10-7-18-20(26)21(28)22-15-17(24(18)2)3-4-19(27)25-11-13-29-14-12-25/h16-18,20H,3-15H2,1-2H3,(H,22,28)/t17-,18+,20-/m0/s1
InChIKeySATKHVNCMMZPHT-NSHGMRRFSA-N
XLogP-0.41
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361074) is (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)CC1.
What is the InChIKey of (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is SATKHVNCMMZPHT-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-23-8-5-16(6-9-23)26-10-7-18-20(26)21(28)22-15-17(24(18)2)3-4-19(27)25-11-13-29-14-12-25/h16-18,20H,3-15H2,1-2H3,(H,22,28)/t17-,18+,20-/m0/s1.
What are the key properties of (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 407.56 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).