(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

C26H37N3O3 — CID 110137205

IUPAC(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]21C
InChIInChI=1S/C26H37N3O3/c1-20-10-5-6-11-21(20)18-29-24(31)14-8-7-12-22-26(29,2)15-17-28(22)25(32)19-27-16-9-3-4-13-23(27)30/h5-6,10-11,22H,3-4,7-9,12-19H2,1-2H3/t22-,26-/m1/s1
InChIKeyROEBFFIAPLHURC-ATIYNZHBSA-N
MW439.60 g/mol
LogP3.66
Rot. Bonds4

About (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137205) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137205
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1ccccc1CN1C(=O)CCCC[C@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]21C
InChIInChI=1S/C26H37N3O3/c1-20-10-5-6-11-21(20)18-29-24(31)14-8-7-12-22-26(29,2)15-17-28(22)25(32)19-27-16-9-3-4-13-23(27)30/h5-6,10-11,22H,3-4,7-9,12-19H2,1-2H3/t22-,26-/m1/s1
InChIKeyROEBFFIAPLHURC-ATIYNZHBSA-N
XLogP3.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Related Compounds

(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110150625
(3aS,7aS)-1-(cyclopentanecarbonyl)-4-[(2-fluorophenyl)methyl]-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 127252480
(3aR,9aR)-1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3a-methyl-4-[(2-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137227
(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 175656003
1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
CID 110126237
1-[2-[3-[(2-methylphenyl)methoxy]azetidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72842921
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
N-cyclopentyl-N-[(2-methylphenyl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131944371
1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
CID 71504914
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137205) is (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cc1ccccc1CN1C(=O)CCCC[C@H]2N(C(=O)CN3CCCCCC3=O)CC[C@]21C.
What is the InChIKey of (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is ROEBFFIAPLHURC-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-20-10-5-6-11-21(20)18-29-24(31)14-8-7-12-22-26(29,2)15-17-28(22)25(32)19-27-16-9-3-4-13-23(27)30/h5-6,10-11,22H,3-4,7-9,12-19H2,1-2H3/t22-,26-/m1/s1.
What are the key properties of (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 439.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).