(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine

C28H32N6OS — CID 87779607

IUPAC(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine
SMILESCO/N=C(\C)c1ccc2c(c1)CCN(CCCSc1nnc(-c3ccc4ncccc4c3)n1C)CC2
InChIInChI=1S/C28H32N6OS/c1-20(32-35-3)22-8-7-21-11-15-34(16-12-23(21)18-22)14-5-17-36-28-31-30-27(33(28)2)25-9-10-26-24(19-25)6-4-13-29-26/h4,6-10,13,18-19H,5,11-12,14-17H2,1-3H3/b32-20+
InChIKeyYMEJNULFFKECFQ-UZWMFBFFSA-N
MW500.67 g/mol
LogP4.98
Rot. Bonds8

About (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine

(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine (PubChem CID 87779607) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine
PubChem CID87779607
Molecular FormulaC28H32N6OS
Molecular Weight500.67 g/mol
Exact Mass500.24
IUPAC Name(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine
SMILESCO/N=C(\C)c1ccc2c(c1)CCN(CCCSc1nnc(-c3ccc4ncccc4c3)n1C)CC2
InChIInChI=1S/C28H32N6OS/c1-20(32-35-3)22-8-7-21-11-15-34(16-12-23(21)18-22)14-5-17-36-28-31-30-27(33(28)2)25-9-10-26-24(19-25)6-4-13-29-26/h4,6-10,13,18-19H,5,11-12,14-17H2,1-3H3/b32-20+
InChIKeyYMEJNULFFKECFQ-UZWMFBFFSA-N
XLogP4.98
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine?
The IUPAC name of (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine (CID 87779607) is (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine.
What is the SMILES notation for (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine?
The canonical SMILES for (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine is CO/N=C(\C)c1ccc2c(c1)CCN(CCCSc1nnc(-c3ccc4ncccc4c3)n1C)CC2.
What is the InChIKey of (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine?
The InChIKey is YMEJNULFFKECFQ-UZWMFBFFSA-N. The full InChI is InChI=1S/C28H32N6OS/c1-20(32-35-3)22-8-7-21-11-15-34(16-12-23(21)18-22)14-5-17-36-28-31-30-27(33(28)2)25-9-10-26-24(19-25)6-4-13-29-26/h4,6-10,13,18-19H,5,11-12,14-17H2,1-3H3/b32-20+.
What are the key properties of (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine?
(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine has a molecular weight of 500.67 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine is sourced from PubChem (CID 87779607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).