(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide

C19H20N6O3 — CID 40921246

IUPAC(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C19H20N6O3/c26-19(24-13-3-4-14-15(8-13)28-7-6-27-14)12-2-1-5-25(9-12)18-16-17(21-10-20-16)22-11-23-18/h3-4,8,10-12H,1-2,5-7,9H2,(H,24,26)(H,20,21,22,23)/t12-/m0/s1
InChIKeyGBLRTAVPFYRNTD-LBPRGKRZSA-N
MW380.41 g/mol
LogP1.98
Rot. Bonds3

About (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide (PubChem CID 40921246) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
PubChem CID40921246
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C19H20N6O3/c26-19(24-13-3-4-14-15(8-13)28-7-6-27-14)12-2-1-5-25(9-12)18-16-17(21-10-20-16)22-11-23-18/h3-4,8,10-12H,1-2,5-7,9H2,(H,24,26)(H,20,21,22,23)/t12-/m0/s1
InChIKeyGBLRTAVPFYRNTD-LBPRGKRZSA-N
XLogP1.98
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094
(3R)-N-(4-propan-2-ylphenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920901
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 99873086
(3S)-1-(7H-purin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 40920723
N-(1,3-benzodioxol-5-yl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 20929390
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085575
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085574
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethylpyrido[2,3-b]pyrazin-7-yl)piperidine-3-carboxamide
CID 53165981
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
(3R)-N-[2-(4-hydroxyphenyl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40816072
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 91950727

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide (CID 40921246) is (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The InChIKey is GBLRTAVPFYRNTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N6O3/c26-19(24-13-3-4-14-15(8-13)28-7-6-27-14)12-2-1-5-25(9-12)18-16-17(21-10-20-16)22-11-23-18/h3-4,8,10-12H,1-2,5-7,9H2,(H,24,26)(H,20,21,22,23)/t12-/m0/s1.
What are the key properties of (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide?
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 40921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).