6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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

C37H38N6O2 — CID 170545989

IUPAC6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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
SMILESc1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C37H38N6O2/c1-2-34(42-14-16-44-17-15-42)36(38-13-1)26-6-4-25(5-7-26)35-33-19-29(21-39-37(33)41-40-35)28-8-3-24-9-11-30(12-10-27(24)18-28)43-31-20-32(43)23-45-22-31/h1-8,13,18-19,21,30-32H,9-12,14-17,20,22-23H2,(H,39,40,41)/t30-,31?,32?/m0/s1
InChIKeyQBJPXJBYZCERFS-NVVYMUDLSA-N
MW598.75 g/mol
LogP5.91
Rot. Bonds5

About 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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 170545989) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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 CID170545989
Molecular FormulaC37H38N6O2
Molecular Weight598.75 g/mol
Exact Mass598.31
IUPAC Name6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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
SMILESc1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C37H38N6O2/c1-2-34(42-14-16-44-17-15-42)36(38-13-1)26-6-4-25(5-7-26)35-33-19-29(21-39-37(33)41-40-35)28-8-3-24-9-11-30(12-10-27(24)18-28)43-31-20-32(43)23-45-22-31/h1-8,13,18-19,21,30-32H,9-12,14-17,20,22-23H2,(H,39,40,41)/t30-,31?,32?/m0/s1
InChIKeyQBJPXJBYZCERFS-NVVYMUDLSA-N
XLogP5.91
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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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Related Compounds

3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 170705087
6-[(7S)-3-[3-[4-(3-methyl-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 170546093
6-[3-[3-(4-methylphenyl)-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 166137730
6-methyl-2-[4-[5-[(7S)-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]pyridine-3-carbonitrile
CID 170546005
6-[(7S)-3-[3-(4-tert-butylsulfonylphenyl)-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 166137581
6-[(7S)-3-(1H-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 171774388
6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170546143
1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one
CID 170705082
6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170546139
7-[3-(4-cyclopropylsulfinylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 166137831
5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 177155568
6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170705101

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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 170545989) is 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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 c1cnc(-c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)c(N2CCOCC2)c1.
What is the InChIKey of 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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 QBJPXJBYZCERFS-NVVYMUDLSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-2-34(42-14-16-44-17-15-42)36(38-13-1)26-6-4-25(5-7-26)35-33-19-29(21-39-37(33)41-40-35)28-8-3-24-9-11-30(12-10-27(24)18-28)43-31-20-32(43)23-45-22-31/h1-8,13,18-19,21,30-32H,9-12,14-17,20,22-23H2,(H,39,40,41)/t30-,31?,32?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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 598.75 g/mol, XLogP of 5.91, 5 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-(3-morpholin-4-yl-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 170545989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).