trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine

C31H27Cl3N4 — CID 175725692

IUPACtrans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
SMILESN[C@]1(c2ccnc3cc(Cl)ccc23)CCCC[C@]1(NCc1ccc(Cl)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C31H27Cl3N4/c32-21-5-3-20(4-6-21)19-38-31(27-12-16-37-29-18-23(34)8-10-25(27)29)14-2-1-13-30(31,35)26-11-15-36-28-17-22(33)7-9-24(26)28/h3-12,15-18,38H,1-2,13-14,19,35H2/t30-,31-/m0/s1
InChIKeyNDXAYYYYDJAJBX-CONSDPRKSA-N
MW561.94 g/mol
LogP8.16
Rot. Bonds5

About trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine

trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine (PubChem CID 175725692) has the molecular formula C31H27Cl3N4 and a molecular weight of 561.94 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
PubChem CID175725692
Molecular FormulaC31H27Cl3N4
Molecular Weight561.94 g/mol
Exact Mass560.13
IUPAC Nametrans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
SMILESN[C@]1(c2ccnc3cc(Cl)ccc23)CCCC[C@]1(NCc1ccc(Cl)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C31H27Cl3N4/c32-21-5-3-20(4-6-21)19-38-31(27-12-16-37-29-18-23(34)8-10-25(27)29)14-2-1-13-30(31,35)26-11-15-36-28-17-22(33)7-9-24(26)28/h3-12,15-18,38H,1-2,13-14,19,35H2/t30-,31-/m0/s1
InChIKeyNDXAYYYYDJAJBX-CONSDPRKSA-N
XLogP8.16
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine (CID 175725692) is trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine is N[C@]1(c2ccnc3cc(Cl)ccc23)CCCC[C@]1(NCc1ccc(Cl)cc1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
The InChIKey is NDXAYYYYDJAJBX-CONSDPRKSA-N. The full InChI is InChI=1S/C31H27Cl3N4/c32-21-5-3-20(4-6-21)19-38-31(27-12-16-37-29-18-23(34)8-10-25(27)29)14-2-1-13-30(31,35)26-11-15-36-28-17-22(33)7-9-24(26)28/h3-12,15-18,38H,1-2,13-14,19,35H2/t30-,31-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine has a molecular weight of 561.94 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-[(4-chlorophenyl)methyl]-1,2-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 175725692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).