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

C29H39ClN6O2 — CID 145220569

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

N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220569) has the molecular formula C29H39ClN6O2 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220569
• Molecular Formula: C29H39ClN6O2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.28
• IUPAC Name: N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CC1CCCNC1COc1ccc(NC2c3cc(NC(=O)CCCN(C)C)ccc3NCC2C#N)c(Cl)c1
• InChI: InChI=1S/C29H39ClN6O2/c1-19-6-4-12-32-27(19)18-38-22-9-11-26(24(30)15-22)35-29-20(16-31)17-33-25-10-8-21(14-23(25)29)34-28(37)7-5-13-36(2)3/h8-11,14-15,19-20,27,29,32-33,35H,4-7,12-13,17-18H2,1-3H3,(H,34,37)
• InChIKey: RYGYJCVZCPQXFI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220569) is N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

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

The canonical SMILES for N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CC1CCCNC1COc1ccc(NC2c3cc(NC(=O)CCCN(C)C)ccc3NCC2C#N)c(Cl)c1.

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

The InChIKey is RYGYJCVZCPQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O2/c1-19-6-4-12-32-27(19)18-38-22-9-11-26(24(30)15-22)35-29-20(16-31)17-33-25-10-8-21(14-23(25)29)34-28(37)7-5-13-36(2)3/h8-11,14-15,19-20,27,29,32-33,35H,4-7,12-13,17-18H2,1-3H3,(H,34,37).

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

N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 539.12 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).