(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol

C20H24N4O3 — CID 50952268

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol
SMILESCNc1nc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)nc2c1CCC2
InChIInChI=1S/C20H24N4O3/c1-21-19-14-3-2-4-15(14)22-20(23-19)24-8-7-13(16(25)10-24)12-5-6-17-18(9-12)27-11-26-17/h5-6,9,13,16,25H,2-4,7-8,10-11H2,1H3,(H,21,22,23)/t13-,16+/m0/s1
InChIKeyYNKRSNYEJPULKL-XJKSGUPXSA-N
MW368.44 g/mol
LogP2.09
Rot. Bonds3

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 50952268) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol
PubChem CID50952268
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol
SMILESCNc1nc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)nc2c1CCC2
InChIInChI=1S/C20H24N4O3/c1-21-19-14-3-2-4-15(14)22-20(23-19)24-8-7-13(16(25)10-24)12-5-6-17-18(9-12)27-11-26-17/h5-6,9,13,16,25H,2-4,7-8,10-11H2,1H3,(H,21,22,23)/t13-,16+/m0/s1
InChIKeyYNKRSNYEJPULKL-XJKSGUPXSA-N
XLogP2.09
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
CID 56705345
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 50949951
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658346
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
CID 50977076
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
N-(4-cyclohexylphenyl)-2-[(2R)-2-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 177318695
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
CID 50965042

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol (CID 50952268) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol is CNc1nc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)nc2c1CCC2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is YNKRSNYEJPULKL-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-21-19-14-3-2-4-15(14)22-20(23-19)24-8-7-13(16(25)10-24)12-5-6-17-18(9-12)27-11-26-17/h5-6,9,13,16,25H,2-4,7-8,10-11H2,1H3,(H,21,22,23)/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 368.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 50952268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).