6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H28N4O2S — CID 171152713

IUPAC6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)sc2nc[nH]c(=O)c12
InChIInChI=1S/C23H28N4O2S/c1-13-18-21(28)24-12-25-22(18)30-20(13)23(29)27-8-4-5-14-9-15-10-16(19(14)27)11-26-7-3-2-6-17(15)26/h9,12,15-17,19H,2-8,10-11H2,1H3,(H,24,25,28)/t15?,16?,17-,19-/m1/s1
InChIKeyLPPMVEHGZWXTBA-HTPOPCQBSA-N
MW424.57 g/mol
LogP3.33
Rot. Bonds1

About 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 171152713) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID171152713
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)sc2nc[nH]c(=O)c12
InChIInChI=1S/C23H28N4O2S/c1-13-18-21(28)24-12-25-22(18)30-20(13)23(29)27-8-4-5-14-9-15-10-16(19(14)27)11-26-7-3-2-6-17(15)26/h9,12,15-17,19H,2-8,10-11H2,1H3,(H,24,25,28)/t15?,16?,17-,19-/m1/s1
InChIKeyLPPMVEHGZWXTBA-HTPOPCQBSA-N
XLogP3.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 74238277
ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
CID 56912268
[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124875804
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 124939393
3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,7-dimethoxy-1H-quinolin-4-one
CID 154808968
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
7-chloro-3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1H-quinolin-4-one
CID 163090576

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 171152713) is 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCC3=CC4CC(CN5CCCC[C@H]45)[C@@H]32)sc2nc[nH]c(=O)c12.
What is the InChIKey of 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LPPMVEHGZWXTBA-HTPOPCQBSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-13-18-21(28)24-12-25-22(18)30-20(13)23(29)27-8-4-5-14-9-15-10-16(19(14)27)11-26-7-3-2-6-17(15)26/h9,12,15-17,19H,2-8,10-11H2,1H3,(H,24,25,28)/t15?,16?,17-,19-/m1/s1.
What are the key properties of 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 171152713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).