N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C29H41F2N5 — CID 155807735

IUPACN-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIInChI=1S/C29H41F2N5/c1-35(25-11-13-29(30,31)14-12-25)17-2-3-18-36(27-10-4-7-22-8-5-16-33-28(22)27)21-24-19-26-23(20-34-24)9-6-15-32-26/h5-6,8-9,15-16,24-25,27,34H,2-4,7,10-14,17-21H2,1H3/t24-,27+/m1/s1
InChIKeyOSKSLFQSLKWAIH-SQHAQQRYSA-N
MW497.68 g/mol
LogP5.16
Rot. Bonds9

About N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 155807735) has the molecular formula C29H41F2N5 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID155807735
Molecular FormulaC29H41F2N5
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC NameN-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIInChI=1S/C29H41F2N5/c1-35(25-11-13-29(30,31)14-12-25)17-2-3-18-36(27-10-4-7-22-8-5-16-33-28(22)27)21-24-19-26-23(20-34-24)9-6-15-32-26/h5-6,8-9,15-16,24-25,27,34H,2-4,7,10-14,17-21H2,1H3/t24-,27+/m1/s1
InChIKeyOSKSLFQSLKWAIH-SQHAQQRYSA-N
XLogP5.16
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine 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-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 155807735) is N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is OSKSLFQSLKWAIH-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H41F2N5/c1-35(25-11-13-29(30,31)14-12-25)17-2-3-18-36(27-10-4-7-22-8-5-16-33-28(22)27)21-24-19-26-23(20-34-24)9-6-15-32-26/h5-6,8-9,15-16,24-25,27,34H,2-4,7,10-14,17-21H2,1H3/t24-,27+/m1/s1.
What are the key properties of N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 497.68 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-N-methyl-N'-[[(7R)-5,6,7,8-tetrahydro-1,6-naphthyridin-7-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 155807735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).