(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C28H34N4O2 — CID 110076206

IUPAC(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCc1nc2ccccc2n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12
InChIInChI=1S/C28H34N4O2/c1-20-29-23-12-6-7-13-24(23)31(20)17-9-16-27(34)32-22(18-21-10-4-3-5-11-21)19-28(2)25(32)14-8-15-26(33)30-28/h3-7,10-13,22,25H,8-9,14-19H2,1-2H3,(H,30,33)/t22-,25+,28+/m1/s1
InChIKeyRAOHNQKNLUJFTL-ATILKMQGSA-N
MW458.61 g/mol
LogP4.40
Rot. Bonds6

About (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 110076206) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID110076206
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCc1nc2ccccc2n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12
InChIInChI=1S/C28H34N4O2/c1-20-29-23-12-6-7-13-24(23)31(20)17-9-16-27(34)32-22(18-21-10-4-3-5-11-21)19-28(2)25(32)14-8-15-26(33)30-28/h3-7,10-13,22,25H,8-9,14-19H2,1-2H3,(H,30,33)/t22-,25+,28+/m1/s1
InChIKeyRAOHNQKNLUJFTL-ATILKMQGSA-N
XLogP4.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 110076206) is (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is Cc1nc2ccccc2n1CCCC(=O)N1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12.
What is the InChIKey of (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is RAOHNQKNLUJFTL-ATILKMQGSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-20-29-23-12-6-7-13-24(23)31(20)17-9-16-27(34)32-22(18-21-10-4-3-5-11-21)19-28(2)25(32)14-8-15-26(33)30-28/h3-7,10-13,22,25H,8-9,14-19H2,1-2H3,(H,30,33)/t22-,25+,28+/m1/s1.
What are the key properties of (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 458.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110076206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).