cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride

C21H23Cl4N3 — CID 70199639

IUPACcis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CN[C@@H]2CC[C@H](Nc3ccnc4cc(Cl)ccc34)C2)cc1
InChIInChI=1S/C21H21Cl2N3.2ClH/c22-15-3-1-14(2-4-15)13-25-17-6-7-18(12-17)26-20-9-10-24-21-11-16(23)5-8-19(20)21;;/h1-5,8-11,17-18,25H,6-7,12-13H2,(H,24,26);2*1H/t17-,18+;;/m1../s1
InChIKeyMDZTVSCLGYAJQE-WCRQIBMVSA-N
MW459.25 g/mol
LogP6.51
Rot. Bonds5

About cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride

cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride (PubChem CID 70199639) has the molecular formula C21H23Cl4N3 and a molecular weight of 459.25 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride
PubChem CID70199639
Molecular FormulaC21H23Cl4N3
Molecular Weight459.25 g/mol
Exact Mass457.06
IUPAC Namecis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CN[C@@H]2CC[C@H](Nc3ccnc4cc(Cl)ccc34)C2)cc1
InChIInChI=1S/C21H21Cl2N3.2ClH/c22-15-3-1-14(2-4-15)13-25-17-6-7-18(12-17)26-20-9-10-24-21-11-16(23)5-8-19(20)21;;/h1-5,8-11,17-18,25H,6-7,12-13H2,(H,24,26);2*1H/t17-,18+;;/m1../s1
InChIKeyMDZTVSCLGYAJQE-WCRQIBMVSA-N
XLogP6.51
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(7-chloroquinolin-4-yl)-1-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 70203482
4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride
CID 70199593
4-N-(7-chloroquinolin-4-yl)-1-N-(1H-indol-6-ylmethyl)cyclohexane-1,4-diamine
CID 10237752
4-N-(7-chloroquinolin-4-yl)-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 69198675
7-chloro-N-(3-methylsulfanylcyclopentyl)quinolin-4-amine
CID 103704139
trans-(1S,2S)-1-N-benzyl-2-N-(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
CID 11660608
4-N-(7-chloroquinolin-4-yl)-1-N-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexane-1,4-diamine
CID 137206101
7-chloro-N-(3-ethylcyclohexyl)quinolin-4-amine
CID 64742610
7-chloro-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 60667072
4-N-(7-chloroquinolin-4-yl)-1-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,4-diamine
CID 70199577
7-chloro-N-[(3R)-pyrrolidin-3-yl]quinolin-4-amine
CID 67618697
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1-(3,5-dichlorophenyl)methanesulfonamide
CID 22641656

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride?
The IUPAC name of cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride (CID 70199639) is cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride.
What is the SMILES notation for cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride?
The canonical SMILES for cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride is Cl.Cl.Clc1ccc(CN[C@@H]2CC[C@H](Nc3ccnc4cc(Cl)ccc34)C2)cc1.
What is the InChIKey of cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride?
The InChIKey is MDZTVSCLGYAJQE-WCRQIBMVSA-N. The full InChI is InChI=1S/C21H21Cl2N3.2ClH/c22-15-3-1-14(2-4-15)13-25-17-6-7-18(12-17)26-20-9-10-24-21-11-16(23)5-8-19(20)21;;/h1-5,8-11,17-18,25H,6-7,12-13H2,(H,24,26);2*1H/t17-,18+;;/m1../s1.
What are the key properties of cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride?
cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride has a molecular weight of 459.25 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[(4-chlorophenyl)methyl]-3-N-(7-chloroquinolin-4-yl)cyclopentane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 70199639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).