4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol

C28H30ClN3O2 — CID 21104621

IUPAC4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol
SMILESCOc1ccc2nccc(CCC3(O)CCC(NCc4cc5ccccc5nc4Cl)CC3)c2c1
InChIInChI=1S/C28H30ClN3O2/c1-34-23-6-7-26-24(17-23)19(11-15-30-26)8-12-28(33)13-9-22(10-14-28)31-18-21-16-20-4-2-3-5-25(20)32-27(21)29/h2-7,11,15-17,22,31,33H,8-10,12-14,18H2,1H3
InChIKeyGDNUEMRGCKRCCD-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.84
Rot. Bonds7

About 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol

4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol (PubChem CID 21104621) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol
PubChem CID21104621
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol
SMILESCOc1ccc2nccc(CCC3(O)CCC(NCc4cc5ccccc5nc4Cl)CC3)c2c1
InChIInChI=1S/C28H30ClN3O2/c1-34-23-6-7-26-24(17-23)19(11-15-30-26)8-12-28(33)13-9-22(10-14-28)31-18-21-16-20-4-2-3-5-25(20)32-27(21)29/h2-7,11,15-17,22,31,33H,8-10,12-14,18H2,1H3
InChIKeyGDNUEMRGCKRCCD-UHFFFAOYSA-N
XLogP5.84
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(6-ethoxyquinolin-4-yl)ethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 66921484
N-[(6-methoxyquinolin-4-yl)methyl]azepan-4-amine;propylbenzene
CID 142884526
N-[(6-methoxy-2-propan-2-ylquinolin-4-yl)methyl]cyclopentanamine
CID 82449789
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
N-[(4-fluorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503197
2-[(cyclobutylamino)methyl]-5-methoxyphenol
CID 62414161
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
6-[[[4-[2-(2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-yl)ethyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 44536952
N-[(2-chloro-4-methoxyphenyl)methyl]cyclopentanamine
CID 82292670
ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine
CID 142884541
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol (CID 21104621) is 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol is COc1ccc2nccc(CCC3(O)CCC(NCc4cc5ccccc5nc4Cl)CC3)c2c1.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol?
The InChIKey is GDNUEMRGCKRCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-34-23-6-7-26-24(17-23)19(11-15-30-26)8-12-28(33)13-9-22(10-14-28)31-18-21-16-20-4-2-3-5-25(20)32-27(21)29/h2-7,11,15-17,22,31,33H,8-10,12-14,18H2,1H3.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol?
4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol has a molecular weight of 476.02 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 21104621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).