4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C30H40N4O4 — CID 166927338

IUPAC4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC(O)CCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CCC3CC(O)C4)cc21
InChIInChI=1S/C30H40N4O4/c1-2-32-13-14-33(19-25(35)11-7-20-5-3-4-6-22(20)18-31)30(38)27-12-8-21(15-28(27)32)29(37)34-23-9-10-24(34)17-26(36)16-23/h3-6,8,12,15,23-26,35-36H,2,7,9-11,13-14,16-19,31H2,1H3
InChIKeyCRYHEZOBTGMHKW-UHFFFAOYSA-N
MW520.67 g/mol
LogP2.55
Rot. Bonds8

About 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 166927338) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID166927338
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC(O)CCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CCC3CC(O)C4)cc21
InChIInChI=1S/C30H40N4O4/c1-2-32-13-14-33(19-25(35)11-7-20-5-3-4-6-22(20)18-31)30(38)27-12-8-21(15-28(27)32)29(37)34-23-9-10-24(34)17-26(36)16-23/h3-6,8,12,15,23-26,35-36H,2,7,9-11,13-14,16-19,31H2,1H3
InChIKeyCRYHEZOBTGMHKW-UHFFFAOYSA-N
XLogP2.55
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 166927338) is 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(CC(O)CCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CCC3CC(O)C4)cc21.
What is the InChIKey of 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is CRYHEZOBTGMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-2-32-13-14-33(19-25(35)11-7-20-5-3-4-6-22(20)18-31)30(38)27-12-8-21(15-28(27)32)29(37)34-23-9-10-24(34)17-26(36)16-23/h3-6,8,12,15,23-26,35-36H,2,7,9-11,13-14,16-19,31H2,1H3.
What are the key properties of 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?
4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 520.67 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166927338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).