N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine

C26H27N3 — CID 142077057

IUPACN-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine
SMILES[H]/N=C(\C(=C)NC1=C(C)CCCC1)c1cc(-c2cncc3ccccc23)ccc1C
InChIInChI=1S/C26H27N3/c1-17-12-13-20(24-16-28-15-21-9-5-6-10-22(21)24)14-23(17)26(27)19(3)29-25-11-7-4-8-18(25)2/h5-6,9-10,12-16,27,29H,3-4,7-8,11H2,1-2H3/b27-26+
InChIKeyHFMHTXKNAMUVDU-CYYJNZCTSA-N
MW381.52 g/mol
LogP6.53
Rot. Bonds5

About N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine

N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine (PubChem CID 142077057) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine.

Molecular Properties

Compound NameN-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine
PubChem CID142077057
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC NameN-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine
SMILES[H]/N=C(\C(=C)NC1=C(C)CCCC1)c1cc(-c2cncc3ccccc23)ccc1C
InChIInChI=1S/C26H27N3/c1-17-12-13-20(24-16-28-15-21-9-5-6-10-22(21)24)14-23(17)26(27)19(3)29-25-11-7-4-8-18(25)2/h5-6,9-10,12-16,27,29H,3-4,7-8,11H2,1-2H3/b27-26+
InChIKeyHFMHTXKNAMUVDU-CYYJNZCTSA-N
XLogP6.53
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine?
The IUPAC name of N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine (CID 142077057) is N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine.
What is the SMILES notation for N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine?
The canonical SMILES for N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine is [H]/N=C(\C(=C)NC1=C(C)CCCC1)c1cc(-c2cncc3ccccc23)ccc1C.
What is the InChIKey of N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine?
The InChIKey is HFMHTXKNAMUVDU-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H27N3/c1-17-12-13-20(24-16-28-15-21-9-5-6-10-22(21)24)14-23(17)26(27)19(3)29-25-11-7-4-8-18(25)2/h5-6,9-10,12-16,27,29H,3-4,7-8,11H2,1-2H3/b27-26+.
What are the key properties of N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine?
N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine has a molecular weight of 381.52 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-imino-3-(5-isoquinolin-4-yl-2-methylphenyl)prop-1-en-2-yl]-2-methylcyclohexen-1-amine is sourced from PubChem (CID 142077057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).