2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one

C30H43N7O — CID 21084388

IUPAC2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one
SMILESCCCN(CCC)CCCCN1C=CCc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1=O
InChIInChI=1S/C30H43N7O/c1-4-15-35(16-5-2)17-6-7-18-37-19-8-9-26-21-25(10-11-27(26)30(37)38)22-36(23-28-31-12-13-32-28)24-29-33-14-20-34(29)3/h8,10-14,19-21H,4-7,9,15-18,22-24H2,1-3H3,(H,31,32)
InChIKeyFWMPVXPJOCXRRW-UHFFFAOYSA-N
MW517.72 g/mol
LogP4.76
Rot. Bonds15

About 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one

2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one (PubChem CID 21084388) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one
PubChem CID21084388
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one
SMILESCCCN(CCC)CCCCN1C=CCc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1=O
InChIInChI=1S/C30H43N7O/c1-4-15-35(16-5-2)17-6-7-18-37-19-8-9-26-21-25(10-11-27(26)30(37)38)22-36(23-28-31-12-13-32-28)24-29-33-14-20-34(29)3/h8,10-14,19-21H,4-7,9,15-18,22-24H2,1-3H3,(H,31,32)
InChIKeyFWMPVXPJOCXRRW-UHFFFAOYSA-N
XLogP4.76
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one?
The IUPAC name of 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one (CID 21084388) is 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one.
What is the SMILES notation for 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one?
The canonical SMILES for 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one is CCCN(CCC)CCCCN1C=CCc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1=O.
What is the InChIKey of 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one?
The InChIKey is FWMPVXPJOCXRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-4-15-35(16-5-2)17-6-7-18-37-19-8-9-26-21-25(10-11-27(26)30(37)38)22-36(23-28-31-12-13-32-28)24-29-33-14-20-34(29)3/h8,10-14,19-21H,4-7,9,15-18,22-24H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one?
2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one has a molecular weight of 517.72 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl]-7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-5H-2-benzazepin-1-one is sourced from PubChem (CID 21084388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).