(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C18H27N3O — CID 72846677

IUPAC(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C18H27N3O/c1-14(2)16-8-3-4-9-17(16)19-18(22)21-12-6-11-20-10-5-7-15(20)13-21/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyNZEIPTMDBNMVBW-HNNXBMFYSA-N
MW301.43 g/mol
LogP3.51
Rot. Bonds2

About (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 72846677) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID72846677
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C18H27N3O/c1-14(2)16-8-3-4-9-17(16)19-18(22)21-12-6-11-20-10-5-7-15(20)13-21/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyNZEIPTMDBNMVBW-HNNXBMFYSA-N
XLogP3.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

3-(hydroxymethyl)-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 84529064
4-methyl-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 108987988
(8aR)-N-naphthalen-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 757117
N-(2-propan-2-ylphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 3784138
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
N-(2-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3684146
N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 156607915
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
(8aS)-N-[2-(cyclopropylmethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 164642524
N-(2-hydroxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 91801800
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
CID 45245976
3-oxo-N-(2-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942028

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 72846677) is (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is CC(C)c1ccccc1NC(=O)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is NZEIPTMDBNMVBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14(2)16-8-3-4-9-17(16)19-18(22)21-12-6-11-20-10-5-7-15(20)13-21/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
(9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-(2-propan-2-ylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 72846677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).