3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol

C32H45N3O2 — CID 131969240

IUPAC3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol
SMILESC=C(CCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(O)N(CCC)CCCO)=C3)cc1)CCC(C)C
InChIInChI=1S/C32H45N3O2/c1-5-17-35(18-6-19-36)32(37)29-20-28-16-15-27(21-30(28)34-31(33)22-29)26-13-11-25(12-14-26)10-9-24(4)8-7-23(2)3/h11-16,20-21,23,32,36-37H,4-10,17-19,22H2,1-3H3,(H2,33,34)
InChIKeyIRGUNCVFHXVUSE-UHFFFAOYSA-N
MW503.73 g/mol
LogP6.47
Rot. Bonds14

About 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol

3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol (PubChem CID 131969240) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol
PubChem CID131969240
Molecular FormulaC32H45N3O2
Molecular Weight503.73 g/mol
Exact Mass503.35
IUPAC Name3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol
SMILESC=C(CCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(O)N(CCC)CCCO)=C3)cc1)CCC(C)C
InChIInChI=1S/C32H45N3O2/c1-5-17-35(18-6-19-36)32(37)29-20-28-16-15-27(21-30(28)34-31(33)22-29)26-13-11-25(12-14-26)10-9-24(4)8-7-23(2)3/h11-16,20-21,23,32,36-37H,4-10,17-19,22H2,1-3H3,(H2,33,34)
InChIKeyIRGUNCVFHXVUSE-UHFFFAOYSA-N
XLogP6.47
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol?
The IUPAC name of 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol (CID 131969240) is 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol.
What is the SMILES notation for 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol?
The canonical SMILES for 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol is C=C(CCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(O)N(CCC)CCCO)=C3)cc1)CCC(C)C.
What is the InChIKey of 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol?
The InChIKey is IRGUNCVFHXVUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-5-17-35(18-6-19-36)32(37)29-20-28-16-15-27(21-30(28)34-31(33)22-29)26-13-11-25(12-14-26)10-9-24(4)8-7-23(2)3/h11-16,20-21,23,32,36-37H,4-10,17-19,22H2,1-3H3,(H2,33,34).
What are the key properties of 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol?
3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol has a molecular weight of 503.73 g/mol, XLogP of 6.47, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-amino-8-[4-(6-methyl-3-methylideneheptyl)phenyl]-3H-1-benzazepin-4-yl]-hydroxymethyl]-propylamino]propan-1-ol is sourced from PubChem (CID 131969240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).