(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid

C20H20N4O4 — CID 40638692

IUPAC(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1
InChIInChI=1S/C20H20N4O4/c25-19(26)14-3-1-7-23(10-14)11-15-18(22-20-21-6-2-8-24(15)20)13-4-5-16-17(9-13)28-12-27-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,25,26)/t14-/m1/s1
InChIKeyLOIBWHFIFZCKDA-CQSZACIVSA-N
MW380.40 g/mol
LogP2.42
Rot. Bonds4

About (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid

(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 40638692) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
PubChem CID40638692
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1
InChIInChI=1S/C20H20N4O4/c25-19(26)14-3-1-7-23(10-14)11-15-18(22-20-21-6-2-8-24(15)20)13-4-5-16-17(9-13)28-12-27-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,25,26)/t14-/m1/s1
InChIKeyLOIBWHFIFZCKDA-CQSZACIVSA-N
XLogP2.42
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10200390
CID 10200390
CID 16116169
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CID 10390369
CID 10390369
CID 16114993
CID 16114993
CID 16115898
CID 16115898
CID 16115900
CID 16115900
CID 16116046
CID 16116046
CID 16116170
CID 16116170
CID 5170670
CID 5170670
CID 857997
CID 857997
CID 3205757
CID 3205757
CID 16114992
CID 16114992

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid (CID 40638692) is (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1.
What is the InChIKey of (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is LOIBWHFIFZCKDA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(26)14-3-1-7-23(10-14)11-15-18(22-20-21-6-2-8-24(15)20)13-4-5-16-17(9-13)28-12-27-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid?
(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 40638692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).