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

C34H40F2N4O2 — CID 135313997

IUPAC(3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C[C@@H]1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21
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)/t30-,31+/m1/s1
InChIKeyDIIYGFNFJUWFHZ-JSOSNVBQSA-N
MW574.72 g/mol
LogP6.73
Rot. Bonds8

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

(3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 135313997) has the molecular formula C34H40F2N4O2 and a molecular weight of 574.72 g/mol. Its IUPAC name is (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID135313997
Molecular FormulaC34H40F2N4O2
Molecular Weight574.72 g/mol
Exact Mass574.31
IUPAC Name(3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C[C@@H]1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21
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)/t30-,31+/m1/s1
InChIKeyDIIYGFNFJUWFHZ-JSOSNVBQSA-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 (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-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 (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 135313997) is (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1Cc2ccccc2C[C@@H]1CN(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DIIYGFNFJUWFHZ-JSOSNVBQSA-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)/t30-,31+/m1/s1.
What are the key properties of (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-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 (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 135313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).