N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine

C33H48F2N8 — CID 139398980

IUPACN-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCN(C(=C)C4CC4)CC3)CCN(C(=C)NC)C1)CCC2
InChIInChI=1S/C33H48F2N8/c1-21(23-7-8-23)41-13-9-26(10-14-41)40-30-11-15-42(22(2)39-4)20-29(30)33(37)43-12-5-6-24-16-27(25(18-36)19-38-3)28(32(34)35)17-31(24)43/h16-18,23,25-26,32,36-40H,1-2,5-15,19-20H2,3-4H3/b36-18+,37-33+
InChIKeyRCFFOLXZZNDTLY-QPUKSRDDSA-N
MW594.80 g/mol
LogP4.93
Rot. Bonds12

About N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine

N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 139398980) has the molecular formula C33H48F2N8 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound NameN-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID139398980
Molecular FormulaC33H48F2N8
Molecular Weight594.80 g/mol
Exact Mass594.40
IUPAC NameN-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCN(C(=C)C4CC4)CC3)CCN(C(=C)NC)C1)CCC2
InChIInChI=1S/C33H48F2N8/c1-21(23-7-8-23)41-13-9-26(10-14-41)40-30-11-15-42(22(2)39-4)20-29(30)33(37)43-12-5-6-24-16-27(25(18-36)19-38-3)28(32(34)35)17-31(24)43/h16-18,23,25-26,32,36-40H,1-2,5-15,19-20H2,3-4H3/b36-18+,37-33+
InChIKeyRCFFOLXZZNDTLY-QPUKSRDDSA-N
XLogP4.93
TPSA93.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine (CID 139398980) is N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine is [H]/N=C/C(CNC)c1cc2c(cc1C(F)F)N(/C(=N/[H])C1=C(NC3CCN(C(=C)C4CC4)CC3)CCN(C(=C)NC)C1)CCC2.
What is the InChIKey of N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is RCFFOLXZZNDTLY-QPUKSRDDSA-N. The full InChI is InChI=1S/C33H48F2N8/c1-21(23-7-8-23)41-13-9-26(10-14-41)40-30-11-15-42(22(2)39-4)20-29(30)33(37)43-12-5-6-24-16-27(25(18-36)19-38-3)28(32(34)35)17-31(24)43/h16-18,23,25-26,32,36-40H,1-2,5-15,19-20H2,3-4H3/b36-18+,37-33+.
What are the key properties of N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine?
N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 594.80 g/mol, XLogP of 4.93, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 139398980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).