6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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

C35H35N5O — CID 170451772

IUPAC6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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
SMILESCCc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C35H35N5O/c1-2-22-4-3-15-36-33(22)24-6-8-25(9-7-24)34-32-17-28(19-37-35(32)39-38-34)27-10-5-23-11-13-29(14-12-26(23)16-27)40-30-18-31(40)21-41-20-30/h3-10,15-17,19,29-31H,2,11-14,18,20-21H2,1H3,(H,37,38,39)/t29-,30?,31?/m0/s1
InChIKeyYWFHJIZDRBGURF-LRBNCQHVSA-N
MW541.70 g/mol
LogP6.64
Rot. Bonds5

About 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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 170451772) has the molecular formula C35H35N5O and a molecular weight of 541.70 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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 CID170451772
Molecular FormulaC35H35N5O
Molecular Weight541.70 g/mol
Exact Mass541.28
IUPAC Name6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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
SMILESCCc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C35H35N5O/c1-2-22-4-3-15-36-33(22)24-6-8-25(9-7-24)34-32-17-28(19-37-35(32)39-38-34)27-10-5-23-11-13-29(14-12-26(23)16-27)40-30-18-31(40)21-41-20-30/h3-10,15-17,19,29-31H,2,11-14,18,20-21H2,1H3,(H,37,38,39)/t29-,30?,31?/m0/s1
InChIKeyYWFHJIZDRBGURF-LRBNCQHVSA-N
XLogP6.64
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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 170451772) is 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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 CCc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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 YWFHJIZDRBGURF-LRBNCQHVSA-N. The full InChI is InChI=1S/C35H35N5O/c1-2-22-4-3-15-36-33(22)24-6-8-25(9-7-24)34-32-17-28(19-37-35(32)39-38-34)27-10-5-23-11-13-29(14-12-26(23)16-27)40-30-18-31(40)21-41-20-30/h3-10,15-17,19,29-31H,2,11-14,18,20-21H2,1H3,(H,37,38,39)/t29-,30?,31?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[4-(3-ethyl-2-pyridinyl)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-(3-ethyl-2-pyridinyl)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 541.70 g/mol, XLogP of 6.64, 5 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-(3-ethyl-2-pyridinyl)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 170451772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).