6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

C20H22N6O2 — CID 95711974

IUPAC6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCc1noc2nc3c(c(C(=O)N[C@@H]4CCCN(c5ncccn5)C4)c12)CCC3
InChIInChI=1S/C20H22N6O2/c1-12-16-17(14-6-2-7-15(14)24-19(16)28-25-12)18(27)23-13-5-3-10-26(11-13)20-21-8-4-9-22-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,23,27)/t13-/m1/s1
InChIKeyJTSISMMZESTZBH-CYBMUJFWSA-N
MW378.44 g/mol
LogP2.21
Rot. Bonds3

About 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (PubChem CID 95711974) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
PubChem CID95711974
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCc1noc2nc3c(c(C(=O)N[C@@H]4CCCN(c5ncccn5)C4)c12)CCC3
InChIInChI=1S/C20H22N6O2/c1-12-16-17(14-6-2-7-15(14)24-19(16)28-25-12)18(27)23-13-5-3-10-26(11-13)20-21-8-4-9-22-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,23,27)/t13-/m1/s1
InChIKeyJTSISMMZESTZBH-CYBMUJFWSA-N
XLogP2.21
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 86207454
3-ethyl-5-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2-oxazole-4-carboxamide
CID 42556906
3,5-dimethyl-N-[(3R)-1-pyridin-2-ylpiperidin-3-yl]-1,2-oxazole-4-carboxamide
CID 124573326
5-methyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1H-imidazole-2-carboxamide
CID 125178549
2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 70757066
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrazole-4-carboxamide
CID 55804022
6-methyl-N-(2-methyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 134705765
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
CID 94031653
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
CID 120503187
5-bromo-N-(1-pyrimidin-2-ylpiperidin-3-yl)thiophene-3-carboxamide
CID 60794005
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The IUPAC name of 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (CID 95711974) is 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.
What is the SMILES notation for 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The canonical SMILES for 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is Cc1noc2nc3c(c(C(=O)N[C@@H]4CCCN(c5ncccn5)C4)c12)CCC3.
What is the InChIKey of 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The InChIKey is JTSISMMZESTZBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-16-17(14-6-2-7-15(14)24-19(16)28-25-12)18(27)23-13-5-3-10-26(11-13)20-21-8-4-9-22-20/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,23,27)/t13-/m1/s1.
What are the key properties of 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is sourced from PubChem (CID 95711974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).