(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide

C18H32N4O4S — CID 125226259

IUPAC(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2N(S(C)(=O)=O)CC[C@]2(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H32N4O4S/c1-14(2)19-17(24)21-11-6-15-18(7-12-21,8-13-22(15)27(3,25)26)16(23)20-9-4-5-10-20/h14-15H,4-13H2,1-3H3,(H,19,24)/t15-,18+/m0/s1
InChIKeyCMZUUEQEAZCDLB-MAUKXSAKSA-N
MW400.55 g/mol
LogP0.84
Rot. Bonds3

About (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide

(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide (PubChem CID 125226259) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
PubChem CID125226259
Molecular FormulaC18H32N4O4S
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2N(S(C)(=O)=O)CC[C@]2(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H32N4O4S/c1-14(2)19-17(24)21-11-6-15-18(7-12-21,8-13-22(15)27(3,25)26)16(23)20-9-4-5-10-20/h14-15H,4-13H2,1-3H3,(H,19,24)/t15-,18+/m0/s1
InChIKeyCMZUUEQEAZCDLB-MAUKXSAKSA-N
XLogP0.84
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-2-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-carboxamide
CID 125231691
(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
CID 125239924
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
4-(3-methylpiperidine-1-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113005850
4-piperidin-1-yl-N-propan-2-ylpiperidine-1-carboxamide
CID 115582950
N-(1-methylsulfonylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115626187
N-(1-methylsulfonylpropan-2-yl)piperidine-1-carboxamide
CID 115626185
methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
CID 78455003
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837117
N-propan-2-yl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 47236079
4-N-(1-cyclopropylethyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 47036573

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The IUPAC name of (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide (CID 125226259) is (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide.
What is the SMILES notation for (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The canonical SMILES for (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide is CC(C)NC(=O)N1CC[C@@H]2N(S(C)(=O)=O)CC[C@]2(C(=O)N2CCCC2)CC1.
What is the InChIKey of (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The InChIKey is CMZUUEQEAZCDLB-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-14(2)19-17(24)21-11-6-15-18(7-12-21,8-13-22(15)27(3,25)26)16(23)20-9-4-5-10-20/h14-15H,4-13H2,1-3H3,(H,19,24)/t15-,18+/m0/s1.
What are the key properties of (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide is sourced from PubChem (CID 125226259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).