N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide

C42H39N7O2 — CID 166914807

About N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide

N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide (PubChem CID 166914807) has the molecular formula C42H39N7O2 and a molecular weight of 673.82 g/mol. Its IUPAC name is N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide
• PubChem CID: 166914807
• Molecular Formula: C42H39N7O2
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.32
• IUPAC Name: N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(-c3nc(-c4cccc(NC(=O)C=C)c4)cc4c(NC5CCN(C)CC5)cccc34)c3ccc(N)nc3c2)c1
• InChI: InChI=1S/C42H39N7O2/c1-4-40(50)45-30-11-6-9-26(21-30)28-23-35(32-15-16-39(43)47-38(32)24-28)42-33-13-8-14-36(44-29-17-19-49(3)20-18-29)34(33)25-37(48-42)27-10-7-12-31(22-27)46-41(51)5-2/h4-16,21-25,29,44H,1-2,17-20H2,3H3,(H2,43,47)(H,45,50)(H,46,51)
• InChIKey: VUYIQLRKPCEGKW-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide (CID 166914807) is N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3nc(-c4cccc(NC(=O)C=C)c4)cc4c(NC5CCN(C)CC5)cccc34)c3ccc(N)nc3c2)c1.

What is the InChIKey of N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide?

The InChIKey is VUYIQLRKPCEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N7O2/c1-4-40(50)45-30-11-6-9-26(21-30)28-23-35(32-15-16-39(43)47-38(32)24-28)42-33-13-8-14-36(44-29-17-19-49(3)20-18-29)34(33)25-37(48-42)27-10-7-12-31(22-27)46-41(51)5-2/h4-16,21-25,29,44H,1-2,17-20H2,3H3,(H2,43,47)(H,45,50)(H,46,51).

What are the key properties of N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide?

N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide has a molecular weight of 673.82 g/mol, XLogP of 8.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166914807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).