6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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

C33H31N5O — CID 170546064

IUPAC6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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
SMILESc1ccc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1
InChIInChI=1S/C33H31N5O/c1-2-14-34-31(3-1)22-5-7-23(8-6-22)32-30-16-26(18-35-33(30)37-36-32)25-9-4-21-10-12-27(13-11-24(21)15-25)38-28-17-29(38)20-39-19-28/h1-9,14-16,18,27-29H,10-13,17,19-20H2,(H,35,36,37)/t27-,28?,29?/m0/s1
InChIKeyYWZQKDDGGOWKPO-VSPYUBNUSA-N
MW513.65 g/mol
LogP6.07
Rot. Bonds4

About 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 170546064) has the molecular formula C33H31N5O and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 CID170546064
Molecular FormulaC33H31N5O
Molecular Weight513.65 g/mol
Exact Mass513.25
IUPAC Name6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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
SMILESc1ccc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1
InChIInChI=1S/C33H31N5O/c1-2-14-34-31(3-1)22-5-7-23(8-6-22)32-30-16-26(18-35-33(30)37-36-32)25-9-4-21-10-12-27(13-11-24(21)15-25)38-28-17-29(38)20-39-19-28/h1-9,14-16,18,27-29H,10-13,17,19-20H2,(H,35,36,37)/t27-,28?,29?/m0/s1
InChIKeyYWZQKDDGGOWKPO-VSPYUBNUSA-N
XLogP6.07
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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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CID 166137799

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 170546064) is 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 c1ccc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1.
What is the InChIKey of 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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 YWZQKDDGGOWKPO-VSPYUBNUSA-N. The full InChI is InChI=1S/C33H31N5O/c1-2-14-34-31(3-1)22-5-7-23(8-6-22)32-30-16-26(18-35-33(30)37-36-32)25-9-4-21-10-12-27(13-11-24(21)15-25)38-28-17-29(38)20-39-19-28/h1-9,14-16,18,27-29H,10-13,17,19-20H2,(H,35,36,37)/t27-,28?,29?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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-pyridin-2-ylphenyl)-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 513.65 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7S)-3-[3-(4-pyridin-2-ylphenyl)-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 170546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).