N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C34H49ClN6O3 — CID 155109729

About N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 155109729) has the molecular formula C34H49ClN6O3 and a molecular weight of 625.26 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 155109729
• Molecular Formula: C34H49ClN6O3
• Molecular Weight: 625.26 g/mol
• Exact Mass: 624.36
• IUPAC Name: N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCCC1Nc2cc(OCC)c(NC(=O)CCCN(C)C)cc2C(Nc2ccc(OCC3CC(C)CCN3)c(Cl)c2)C1C#N
• InChI: InChI=1S/C34H49ClN6O3/c1-6-9-28-26(20-36)34(38-23-11-12-31(27(35)17-23)44-21-24-16-22(3)13-14-37-24)25-18-30(32(43-7-2)19-29(25)39-28)40-33(42)10-8-15-41(4)5/h11-12,17-19,22,24,26,28,34,37-39H,6-10,13-16,21H2,1-5H3,(H,40,42)
• InChIKey: SSPYYAGHPSRYTC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 110.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.26
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 155109729) is N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCCC1Nc2cc(OCC)c(NC(=O)CCCN(C)C)cc2C(Nc2ccc(OCC3CC(C)CCN3)c(Cl)c2)C1C#N.

What is the InChIKey of N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is SSPYYAGHPSRYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN6O3/c1-6-9-28-26(20-36)34(38-23-11-12-31(27(35)17-23)44-21-24-16-22(3)13-14-37-24)25-18-30(32(43-7-2)19-29(25)39-28)40-33(42)10-8-15-41(4)5/h11-12,17-19,22,24,26,28,34,37-39H,6-10,13-16,21H2,1-5H3,(H,40,42).

What are the key properties of N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 625.26 g/mol, XLogP of 6.67, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(4-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-2-propyl-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 155109729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).