(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol

C28H43N3O3 — CID 20797271

IUPAC(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H43N3O3/c1-34-23-7-8-25-24(17-23)27(22(18-29)19-30-25)26(33)9-11-28(20-32)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17,19,21,26,32-33H,2-6,9-16,18,20,29H2,1H3/t26-/m1/s1
InChIKeyHAHCGRSMSAYJOK-AREMUKBSSA-N
MW469.67 g/mol
LogP4.56
Rot. Bonds10

About (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol (PubChem CID 20797271) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
PubChem CID20797271
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC Name(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H43N3O3/c1-34-23-7-8-25-24(17-23)27(22(18-29)19-30-25)26(33)9-11-28(20-32)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17,19,21,26,32-33H,2-6,9-16,18,20,29H2,1H3/t26-/m1/s1
InChIKeyHAHCGRSMSAYJOK-AREMUKBSSA-N
XLogP4.56
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797774
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 22470908
[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
CID 20797003
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
CID 22468995
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 22471660
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22468675
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796217
(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
CID 20798229
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
CID 22470804
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol?
The IUPAC name of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol (CID 20797271) is (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol.
What is the SMILES notation for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol?
The canonical SMILES for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CN)c([C@H](O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1.
What is the InChIKey of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol?
The InChIKey is HAHCGRSMSAYJOK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-34-23-7-8-25-24(17-23)27(22(18-29)19-30-25)26(33)9-11-28(20-32)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17,19,21,26,32-33H,2-6,9-16,18,20,29H2,1H3/t26-/m1/s1.
What are the key properties of (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol?
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol has a molecular weight of 469.67 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).