7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C26H31N7O2S — CID 175916466

IUPAC7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC(C)n1c(=O)n(C)c2c(-c3cnn(CC(C)(C)O)c3)nc3[nH]cc(-c4cc5c(s4)CCNC5)c3c21
InChIInChI=1S/C26H31N7O2S/c1-14(2)33-22-20-17(19-8-15-9-27-7-6-18(15)36-19)11-28-24(20)30-21(23(22)31(5)25(33)34)16-10-29-32(12-16)13-26(3,4)35/h8,10-12,14,27,35H,6-7,9,13H2,1-5H3,(H,28,30)
InChIKeyZEHNJSOLXUYYQD-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.81
Rot. Bonds5

About 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 175916466) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID175916466
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC(C)n1c(=O)n(C)c2c(-c3cnn(CC(C)(C)O)c3)nc3[nH]cc(-c4cc5c(s4)CCNC5)c3c21
InChIInChI=1S/C26H31N7O2S/c1-14(2)33-22-20-17(19-8-15-9-27-7-6-18(15)36-19)11-28-24(20)30-21(23(22)31(5)25(33)34)16-10-29-32(12-16)13-26(3,4)35/h8,10-12,14,27,35H,6-7,9,13H2,1-5H3,(H,28,30)
InChIKeyZEHNJSOLXUYYQD-UHFFFAOYSA-N
XLogP3.81
TPSA105.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 175916466) is 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CC(C)n1c(=O)n(C)c2c(-c3cnn(CC(C)(C)O)c3)nc3[nH]cc(-c4cc5c(s4)CCNC5)c3c21.
What is the InChIKey of 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is ZEHNJSOLXUYYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-14(2)33-22-20-17(19-8-15-9-27-7-6-18(15)36-19)11-28-24(20)30-21(23(22)31(5)25(33)34)16-10-29-32(12-16)13-26(3,4)35/h8,10-12,14,27,35H,6-7,9,13H2,1-5H3,(H,28,30).
What are the key properties of 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 505.65 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-3-propan-2-yl-12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 175916466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).