3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide

C21H32N4O2 — CID 162799109

IUPAC3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
SMILESCC(C)N1CC[C@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccccc1)N2C
InChIInChI=1S/C21H32N4O2/c1-15(2)25-12-11-18-20(25)21(27)23-14-17(24(18)3)9-10-19(26)22-13-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t17-,18-,20-/m0/s1
InChIKeyZYRUPJFHSICEBL-BJLQDIEVSA-N
MW372.51 g/mol
LogP1.36
Rot. Bonds6

About 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide

3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide (PubChem CID 162799109) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
PubChem CID162799109
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
SMILESCC(C)N1CC[C@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccccc1)N2C
InChIInChI=1S/C21H32N4O2/c1-15(2)25-12-11-18-20(25)21(27)23-14-17(24(18)3)9-10-19(26)22-13-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t17-,18-,20-/m0/s1
InChIKeyZYRUPJFHSICEBL-BJLQDIEVSA-N
XLogP1.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide with MolForge

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Related Compounds

3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 45360924
3-[(2S,5aS,8aS)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 163121713
3-[(2S,5aS,8aS)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163117779
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163118178
3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796483
3-[1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 75111772
3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 45361054
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 163123373
4-[[2-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 75111635
3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 45360999
3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 162798433

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The IUPAC name of 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide (CID 162799109) is 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide.
What is the SMILES notation for 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The canonical SMILES for 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide is CC(C)N1CC[C@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccccc1)N2C.
What is the InChIKey of 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
The InChIKey is ZYRUPJFHSICEBL-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)25-12-11-18-20(25)21(27)23-14-17(24(18)3)9-10-19(26)22-13-16-7-5-4-6-8-16/h4-8,15,17-18,20H,9-14H2,1-3H3,(H,22,26)(H,23,27)/t17-,18-,20-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide?
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide has a molecular weight of 372.51 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide is sourced from PubChem (CID 162799109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).