(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C20H24N4O4 — CID 136828972

IUPAC(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3C=C[C@]4(CN(C(C)C)C(=O)[C@H]14)O3)C2
InChIInChI=1S/C20H24N4O4/c1-10(2)24-9-20-6-4-14(28-20)15(16(20)19(24)27)18(26)23-7-5-12-13(8-23)21-11(3)22-17(12)25/h4,6,10,14-16H,5,7-9H2,1-3H3,(H,21,22,25)/t14-,15-,16-,20+/m0/s1
InChIKeyPLXGPRDBKYTBFE-ZKNHNOBHSA-N
MW384.44 g/mol
LogP0.15
Rot. Bonds2

About (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 136828972) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID136828972
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3C=C[C@]4(CN(C(C)C)C(=O)[C@H]14)O3)C2
InChIInChI=1S/C20H24N4O4/c1-10(2)24-9-20-6-4-14(28-20)15(16(20)19(24)27)18(26)23-7-5-12-13(8-23)21-11(3)22-17(12)25/h4,6,10,14-16H,5,7-9H2,1-3H3,(H,21,22,25)/t14-,15-,16-,20+/m0/s1
InChIKeyPLXGPRDBKYTBFE-ZKNHNOBHSA-N
XLogP0.15
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1R,7S)-3-pentan-3-yl-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70724984
(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124822212
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137223582
(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99941001
(1R,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897
(1R,5S,6R,7S)-4-oxo-3-propan-2-yl-N-[4-(2H-tetrazol-5-yloxy)phenyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131892692
(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136828970
(1S,5R,6R,7S)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375245
(1S,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23375247
(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 135988385

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 136828972) is (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H]1[C@@H]3C=C[C@]4(CN(C(C)C)C(=O)[C@H]14)O3)C2.
What is the InChIKey of (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is PLXGPRDBKYTBFE-ZKNHNOBHSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-10(2)24-9-20-6-4-14(28-20)15(16(20)19(24)27)18(26)23-7-5-12-13(8-23)21-11(3)22-17(12)25/h4,6,10,14-16H,5,7-9H2,1-3H3,(H,21,22,25)/t14-,15-,16-,20+/m0/s1.
What are the key properties of (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 384.44 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 136828972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).