3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C34H40F2N4O2 — CID 135314000

IUPAC3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2CC1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C34H40F2N4O2/c35-34(36)16-14-29(15-17-34)38-20-24-10-12-25(13-11-24)21-39(31-9-3-7-26-8-4-18-37-32(26)31)23-30-19-27-5-1-2-6-28(27)22-40(30)33(41)42/h1-2,4-6,8,10-13,18,29-31,38H,3,7,9,14-17,19-23H2,(H,41,42)
InChIKeyDIIYGFNFJUWFHZ-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.73
Rot. Bonds8

About 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 135314000) has the molecular formula C34H40F2N4O2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID135314000
Molecular FormulaC34H40F2N4O2
Molecular Weight574.72 g/mol
Exact Mass574.31
IUPAC Name3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2CC1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)C1CCCc2cccnc21
InChIInChI=1S/C34H40F2N4O2/c35-34(36)16-14-29(15-17-34)38-20-24-10-12-25(13-11-24)21-39(31-9-3-7-26-8-4-18-37-32(26)31)23-30-19-27-5-1-2-6-28(27)22-40(30)33(41)42/h1-2,4-6,8,10-13,18,29-31,38H,3,7,9,14-17,19-23H2,(H,41,42)
InChIKeyDIIYGFNFJUWFHZ-UHFFFAOYSA-N
XLogP6.73
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 135314000) is 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1Cc2ccccc2CC1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)C1CCCc2cccnc21.
What is the InChIKey of 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DIIYGFNFJUWFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O2/c35-34(36)16-14-29(15-17-34)38-20-24-10-12-25(13-11-24)21-39(31-9-3-7-26-8-4-18-37-32(26)31)23-30-19-27-5-1-2-6-28(27)22-40(30)33(41)42/h1-2,4-6,8,10-13,18,29-31,38H,3,7,9,14-17,19-23H2,(H,41,42).
What are the key properties of 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 574.72 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 135314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).