6-[(7S)-3-[3-[4-(2-methylpyrazol-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

C32H32N6O — CID 170545955

IUPAC6-[(7S)-3-[3-[4-(2-methylpyrazol-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
SMILESCn1nccc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C32H32N6O/c1-37-30(12-13-34-37)21-3-5-22(6-4-21)31-29-15-25(17-33-32(29)36-35-31)24-7-2-20-8-10-26(11-9-23(20)14-24)38-27-16-28(38)19-39-18-27/h2-7,12-15,17,26-28H,8-11,16,18-19H2,1H3,(H,33,35,36)/t26-,27?,28?/m0/s1
InChIKeyIZFGSXBSXLSKDM-XWYKLZMASA-N
MW516.65 g/mol
LogP5.41
Rot. Bonds4

About 6-[(7S)-3-[3-[4-(2-methylpyrazol-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-methylpyrazol-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 170545955) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-(2-methylpyrazol-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-methylpyrazol-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 CID170545955
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC Name6-[(7S)-3-[3-[4-(2-methylpyrazol-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
SMILESCn1nccc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C32H32N6O/c1-37-30(12-13-34-37)21-3-5-22(6-4-21)31-29-15-25(17-33-32(29)36-35-31)24-7-2-20-8-10-26(11-9-23(20)14-24)38-27-16-28(38)19-39-18-27/h2-7,12-15,17,26-28H,8-11,16,18-19H2,1H3,(H,33,35,36)/t26-,27?,28?/m0/s1
InChIKeyIZFGSXBSXLSKDM-XWYKLZMASA-N
XLogP5.41
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(7S)-3-[3-[4-(2-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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 170545955) is 6-[(7S)-3-[3-[4-(2-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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 Cn1nccc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 6-[(7S)-3-[3-[4-(2-methylpyrazol-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 IZFGSXBSXLSKDM-XWYKLZMASA-N. The full InChI is InChI=1S/C32H32N6O/c1-37-30(12-13-34-37)21-3-5-22(6-4-21)31-29-15-25(17-33-32(29)36-35-31)24-7-2-20-8-10-26(11-9-23(20)14-24)38-27-16-28(38)19-39-18-27/h2-7,12-15,17,26-28H,8-11,16,18-19H2,1H3,(H,33,35,36)/t26-,27?,28?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[4-(2-methylpyrazol-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-methylpyrazol-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 516.65 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-3-[3-[4-(2-methylpyrazol-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 170545955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).