(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C27H33N3O — CID 142110951

IUPAC(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)C1=CC=C2CCCCCC2=CC1)c1ccccc1
InChIInChI=1S/C27H33N3O/c1-21(22-9-5-3-6-10-22)19-27(31)30(20-26-28-17-18-29(26)2)25-15-13-23-11-7-4-8-12-24(23)14-16-25/h3,5-6,9-10,13-15,17-18,21H,4,7-8,11-12,16,19-20H2,1-2H3/t21-/m0/s1
InChIKeyVMCOJFSHZDWWCV-NRFANRHFSA-N
MW415.58 g/mol
LogP6.05
Rot. Bonds6

About (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 142110951) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
PubChem CID142110951
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)C1=CC=C2CCCCCC2=CC1)c1ccccc1
InChIInChI=1S/C27H33N3O/c1-21(22-9-5-3-6-10-22)19-27(31)30(20-26-28-17-18-29(26)2)25-15-13-23-11-7-4-8-12-24(23)14-16-25/h3,5-6,9-10,13-15,17-18,21H,4,7-8,11-12,16,19-20H2,1-2H3/t21-/m0/s1
InChIKeyVMCOJFSHZDWWCV-NRFANRHFSA-N
XLogP6.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 142110951) is (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is C[C@@H](CC(=O)N(Cc1nccn1C)C1=CC=C2CCCCCC2=CC1)c1ccccc1.
What is the InChIKey of (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The InChIKey is VMCOJFSHZDWWCV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N3O/c1-21(22-9-5-3-6-10-22)19-27(31)30(20-26-28-17-18-29(26)2)25-15-13-23-11-7-4-8-12-24(23)14-16-25/h3,5-6,9-10,13-15,17-18,21H,4,7-8,11-12,16,19-20H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
(3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 415.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,6,7,8,9,10-hexahydroheptalen-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 142110951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).