6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

C31H31N7O — CID 170546008

IUPAC6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCn1ncnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H31N7O/c1-37-31(33-18-34-37)21-5-3-20(4-6-21)29-28-13-24(15-32-30(28)36-35-29)23-7-2-19-8-10-25(11-9-22(19)12-23)38-26-14-27(38)17-39-16-26/h2-7,12-13,15,18,25-27H,8-11,14,16-17H2,1H3,(H,32,35,36)/t25-,26?,27?/m0/s1
InChIKeyPGYHSJKDECUGFN-JRFCFUNGSA-N
MW517.64 g/mol
LogP4.81
Rot. Bonds4

About 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 170546008) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID170546008
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCn1ncnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H31N7O/c1-37-31(33-18-34-37)21-5-3-20(4-6-21)29-28-13-24(15-32-30(28)36-35-29)23-7-2-19-8-10-25(11-9-22(19)12-23)38-26-14-27(38)17-39-16-26/h2-7,12-13,15,18,25-27H,8-11,14,16-17H2,1H3,(H,32,35,36)/t25-,26?,27?/m0/s1
InChIKeyPGYHSJKDECUGFN-JRFCFUNGSA-N
XLogP4.81
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 170546008) is 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is Cn1ncnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is PGYHSJKDECUGFN-JRFCFUNGSA-N. The full InChI is InChI=1S/C31H31N7O/c1-37-31(33-18-34-37)21-5-3-20(4-6-21)29-28-13-24(15-32-30(28)36-35-29)23-7-2-19-8-10-25(11-9-22(19)12-23)38-26-14-27(38)17-39-16-26/h2-7,12-13,15,18,25-27H,8-11,14,16-17H2,1H3,(H,32,35,36)/t25-,26?,27?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 517.64 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-3-[3-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170546008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).