(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

C23H35N5O2 — CID 146070154

IUPAC(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)NC4CCCC4)C[C@@H]32)nc1
InChIInChI=1S/C23H35N5O2/c1-16(2)22(29)25-19-10-11-21(24-13-19)28-12-6-5-7-17-14-27(15-20(17)28)23(30)26-18-8-3-4-9-18/h10-11,13,16-18,20H,3-9,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,20+/m1/s1
InChIKeyAAKLOEXCRKWBQL-XLIONFOSSA-N
MW413.57 g/mol
LogP3.62
Rot. Bonds4

About (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (PubChem CID 146070154) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.

Molecular Properties

Compound Name(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
PubChem CID146070154
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)NC4CCCC4)C[C@@H]32)nc1
InChIInChI=1S/C23H35N5O2/c1-16(2)22(29)25-19-10-11-21(24-13-19)28-12-6-5-7-17-14-27(15-20(17)28)23(30)26-18-8-3-4-9-18/h10-11,13,16-18,20H,3-9,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,20+/m1/s1
InChIKeyAAKLOEXCRKWBQL-XLIONFOSSA-N
XLogP3.62
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide with MolForge

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Related Compounds

N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070174
N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070171
N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070189
N-cyclopentyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20972945
N-cyclohexyl-1-[5-(3-methylbutanoylamino)-2-pyridinyl]piperidine-4-carboxamide
CID 50842318
2-methyl-N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]propanamide
CID 84582047
N-[6-(cyclopropylamino)-3-pyridinyl]-2-methylpropanamide
CID 115268625
N-cyclopentyl-1-[5-(cyclopropanecarbonylamino)-2-pyridinyl]piperidine-3-carboxamide
CID 50842519
(2R)-2-amino-3,3-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)butanamide
CID 103928713
1-[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-propan-2-ylthiourea
CID 125047318
4-amino-2-methyl-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 80543440
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The IUPAC name of (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (CID 146070154) is (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.
What is the SMILES notation for (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The canonical SMILES for (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is CC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(C(=O)NC4CCCC4)C[C@@H]32)nc1.
What is the InChIKey of (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The InChIKey is AAKLOEXCRKWBQL-XLIONFOSSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-16(2)22(29)25-19-10-11-21(24-13-19)28-12-6-5-7-17-14-27(15-20(17)28)23(30)26-18-8-3-4-9-18/h10-11,13,16-18,20H,3-9,12,14-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,20+/m1/s1.
What are the key properties of (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is sourced from PubChem (CID 146070154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).