15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

C33H36N4O3S — CID 66919835

IUPAC15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1-c1cccnc1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C33H36N4O3S/c1-20(2)32(38)35-13-14-36(21(3)4)33(39)31-26(19-35)29(28-9-7-15-41-28)30-25-17-24(23-8-6-11-34-18-23)27(40-5)16-22(25)10-12-37(30)31/h6-9,11,15-18,20-21H,10,12-14,19H2,1-5H3
InChIKeyBJMGKXYASQNZGG-UHFFFAOYSA-N
MW568.74 g/mol
LogP6.36
Rot. Bonds5

About 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one

15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (PubChem CID 66919835) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.

Molecular Properties

Compound Name15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
PubChem CID66919835
Molecular FormulaC33H36N4O3S
Molecular Weight568.74 g/mol
Exact Mass568.25
IUPAC Name15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
SMILESCOc1cc2c(cc1-c1cccnc1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C33H36N4O3S/c1-20(2)32(38)35-13-14-36(21(3)4)33(39)31-26(19-35)29(28-9-7-15-41-28)30-25-17-24(23-8-6-11-34-18-23)27(40-5)16-22(25)10-12-37(30)31/h6-9,11,15-18,20-21H,10,12-14,19H2,1-5H3
InChIKeyBJMGKXYASQNZGG-UHFFFAOYSA-N
XLogP6.36
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one with MolForge

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Related Compounds

14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124918
15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124947
13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
CID 118305867
tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
CID 88972701
13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
CID 50906140
4-tert-butyl-15-methoxy-14-pyridin-3-yl-10-thiophen-2-yl-7-thia-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-10,12,14,16-tetraen-3-one
CID 50938851
8-methoxy-9-pyridin-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
CID 89464697
N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
CID 58124891
4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 154384588
N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide
CID 143843414
8,9-dimethoxy-3-phenyl-1-pyridin-3-yl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 70810136
5-methoxy-6-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 140925375

Frequently Asked Questions

What is the IUPAC name of 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The IUPAC name of 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one (CID 66919835) is 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one.
What is the SMILES notation for 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The canonical SMILES for 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is COc1cc2c(cc1-c1cccnc1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)C)CCN(C(=O)C(C)C)C3.
What is the InChIKey of 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
The InChIKey is BJMGKXYASQNZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-20(2)32(38)35-13-14-36(21(3)4)33(39)31-26(19-35)29(28-9-7-15-41-28)30-25-17-24(23-8-6-11-34-18-23)27(40-5)16-22(25)10-12-37(30)31/h6-9,11,15-18,20-21H,10,12-14,19H2,1-5H3.
What are the key properties of 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one?
15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one has a molecular weight of 568.74 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one is sourced from PubChem (CID 66919835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).