(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide

C29H32N4O — CID 10647305

About (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide

(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 10647305) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide
• PubChem CID: 10647305
• Molecular Formula: C29H32N4O
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.26
• IUPAC Name: (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide
• SMILES: N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)/C=C/c3c[nH]c4ccccc34)CC1)CC2
• InChI: InChI=1S/C29H32N4O/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34)/b12-9+
• InChIKey: XLVZTPFZKIHPPD-FMIVXFBMSA-N
• XLogP: 5.18
• TPSA: 71.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 10647305) is (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide is N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)/C=C/c3c[nH]c4ccccc34)CC1)CC2.

What is the InChIKey of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide?

The InChIKey is XLVZTPFZKIHPPD-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H32N4O/c30-18-22-5-8-23-14-16-33(20-25(23)17-22)15-13-21-6-10-26(11-7-21)32-29(34)12-9-24-19-31-28-4-2-1-3-27(24)28/h1-5,8-9,12,17,19,21,26,31H,6-7,10-11,13-16,20H2,(H,32,34)/b12-9+.

What are the key properties of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide?

(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 452.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 10647305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).