[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone

C20H24N2O3 — CID 154847711

IUPAC[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccnc2ccccc12)N1CC(CO)CC(CO)C1
InChIInChI=1S/C20H24N2O3/c23-11-13-7-14(12-24)10-22(9-13)20(25)18-8-17(18)15-5-6-21-19-4-2-1-3-16(15)19/h1-6,13-14,17-18,23-24H,7-12H2/t13?,14?,17-,18+/m0/s1
InChIKeyCIESUIUFQBOWKF-JOCCRWCTSA-N
MW340.42 g/mol
LogP1.79
Rot. Bonds4

About [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone

[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone (PubChem CID 154847711) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone.

Molecular Properties

Compound Name[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone
PubChem CID154847711
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccnc2ccccc12)N1CC(CO)CC(CO)C1
InChIInChI=1S/C20H24N2O3/c23-11-13-7-14(12-24)10-22(9-13)20(25)18-8-17(18)15-5-6-21-19-4-2-1-3-16(15)19/h1-6,13-14,17-18,23-24H,7-12H2/t13?,14?,17-,18+/m0/s1
InChIKeyCIESUIUFQBOWKF-JOCCRWCTSA-N
XLogP1.79
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-3,3,5,5-tetramethylpiperidin-1-yl)-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone
CID 166318249
trans-(1R,2R)-N-cyclopropyl-2-quinolin-4-ylcyclopropane-1-carboxamide
CID 166272446
pyrimidin-5-yl-[(3S)-3-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124950383
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-naphthalen-1-ylcyclopropyl)methanone
CID 71878166
1-[4-[(1S,2S)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093023
[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 154755631
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
(5-methylpyrazin-2-yl)-[(3R)-3-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124956263
2-fluoro-N-[1-(quinoline-4-carbonyl)azetidin-3-yl]cyclopropane-1-carboxamide
CID 167864337
1-(3-hydroxypiperidin-1-yl)-2-quinolin-4-yloxyethanone
CID 141217878
N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]methyl]quinoline-6-carboxamide
CID 167779933

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone?
The IUPAC name of [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone (CID 154847711) is [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone.
What is the SMILES notation for [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone?
The canonical SMILES for [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccnc2ccccc12)N1CC(CO)CC(CO)C1.
What is the InChIKey of [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone?
The InChIKey is CIESUIUFQBOWKF-JOCCRWCTSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-11-13-7-14(12-24)10-22(9-13)20(25)18-8-17(18)15-5-6-21-19-4-2-1-3-16(15)19/h1-6,13-14,17-18,23-24H,7-12H2/t13?,14?,17-,18+/m0/s1.
What are the key properties of [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone?
[3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone has a molecular weight of 340.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(hydroxymethyl)piperidin-1-yl]-[(1R,2R)-2-quinolin-4-ylcyclopropyl]methanone is sourced from PubChem (CID 154847711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).