(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide

C21H31N3O3 — CID 97440858

IUPAC(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)c3cccc(OC)c3)CC[C@@H]12
InChIInChI=1S/C21H31N3O3/c1-5-23-13-10-21(20(26)22(2)3)11-14-24(12-9-18(21)23)19(25)16-7-6-8-17(15-16)27-4/h6-8,15,18H,5,9-14H2,1-4H3/t18-,21-/m1/s1
InChIKeyYEULQCBRHIRTQC-WIYYLYMNSA-N
MW373.50 g/mol
LogP2.10
Rot. Bonds4

About (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide

(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide (PubChem CID 97440858) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
PubChem CID97440858
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)c3cccc(OC)c3)CC[C@@H]12
InChIInChI=1S/C21H31N3O3/c1-5-23-13-10-21(20(26)22(2)3)11-14-24(12-9-18(21)23)19(25)16-7-6-8-17(15-16)27-4/h6-8,15,18H,5,9-14H2,1-4H3/t18-,21-/m1/s1
InChIKeyYEULQCBRHIRTQC-WIYYLYMNSA-N
XLogP2.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide with MolForge

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Related Compounds

[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
CID 97440850
3-(dimethylamino)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603347
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
N-butyl-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113002679
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The IUPAC name of (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide (CID 97440858) is (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide.
What is the SMILES notation for (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The canonical SMILES for (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide is CCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)c3cccc(OC)c3)CC[C@@H]12.
What is the InChIKey of (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The InChIKey is YEULQCBRHIRTQC-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-23-13-10-21(20(26)22(2)3)11-14-24(12-9-18(21)23)19(25)16-7-6-8-17(15-16)27-4/h6-8,15,18H,5,9-14H2,1-4H3/t18-,21-/m1/s1.
What are the key properties of (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide is sourced from PubChem (CID 97440858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).