(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C33H40F2N4 — CID 135313899

IUPAC(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIInChI=1S/C33H40F2N4/c34-33(35)16-14-29(15-17-33)37-20-24-10-12-25(13-11-24)22-39(31-9-3-7-26-8-4-18-36-32(26)31)23-30-19-27-5-1-2-6-28(27)21-38-30/h1-2,4-6,8,10-13,18,29-31,37-38H,3,7,9,14-17,19-23H2/t30-,31+/m1/s1
InChIKeyVXFZOKLPMVMVEZ-JSOSNVBQSA-N
MW530.71 g/mol
LogP6.34
Rot. Bonds8

About (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 135313899) has the molecular formula C33H40F2N4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID135313899
Molecular FormulaC33H40F2N4
Molecular Weight530.71 g/mol
Exact Mass530.32
IUPAC Name(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIInChI=1S/C33H40F2N4/c34-33(35)16-14-29(15-17-33)37-20-24-10-12-25(13-11-24)22-39(31-9-3-7-26-8-4-18-36-32(26)31)23-30-19-27-5-1-2-6-28(27)21-38-30/h1-2,4-6,8,10-13,18,29-31,37-38H,3,7,9,14-17,19-23H2/t30-,31+/m1/s1
InChIKeyVXFZOKLPMVMVEZ-JSOSNVBQSA-N
XLogP6.34
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 135313899) is (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1.
What is the InChIKey of (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is VXFZOKLPMVMVEZ-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H40F2N4/c34-33(35)16-14-29(15-17-33)37-20-24-10-12-25(13-11-24)22-39(31-9-3-7-26-8-4-18-36-32(26)31)23-30-19-27-5-1-2-6-28(27)21-38-30/h1-2,4-6,8,10-13,18,29-31,37-38H,3,7,9,14-17,19-23H2/t30-,31+/m1/s1.
What are the key properties of (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 530.71 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 135313899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).