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

C32H36N4O3S — CID 166137581

IUPAC6-[(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
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C32H36N4O3S/c1-32(2,3)40(37,38)28-12-8-21(9-13-28)30-29-15-24(17-33-31(29)35-34-30)23-5-4-20-6-10-25(11-7-22(20)14-23)36-26-16-27(36)19-39-18-26/h4-5,8-9,12-15,17,25-27H,6-7,10-11,16,18-19H2,1-3H3,(H,33,34,35)/t25-,26?,27?/m0/s1
InChIKeyWFSXJMIMLIOZLO-JRFCFUNGSA-N
MW556.73 g/mol
LogP5.58
Rot. Bonds4

About 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

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 (PubChem CID 166137581) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID166137581
Molecular FormulaC32H36N4O3S
Molecular Weight556.73 g/mol
Exact Mass556.25
IUPAC Name6-[(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
SMILESCC(C)(C)S(=O)(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C32H36N4O3S/c1-32(2,3)40(37,38)28-12-8-21(9-13-28)30-29-15-24(17-33-31(29)35-34-30)23-5-4-20-6-10-25(11-7-22(20)14-23)36-26-16-27(36)19-39-18-26/h4-5,8-9,12-15,17,25-27H,6-7,10-11,16,18-19H2,1-3H3,(H,33,34,35)/t25-,26?,27?/m0/s1
InChIKeyWFSXJMIMLIOZLO-JRFCFUNGSA-N
XLogP5.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-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-(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
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
3-(4-ethylsulfonylphenyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137814
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
3-(4-cyclopropylsulfonylphenyl)-5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridine
CID 166137755
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is WFSXJMIMLIOZLO-JRFCFUNGSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-32(2,3)40(37,38)28-12-8-21(9-13-28)30-29-15-24(17-33-31(29)35-34-30)23-5-4-20-6-10-25(11-7-22(20)14-23)36-26-16-27(36)19-39-18-26/h4-5,8-9,12-15,17,25-27H,6-7,10-11,16,18-19H2,1-3H3,(H,33,34,35)/t25-,26?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.73 g/mol, XLogP of 5.58, 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-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 is sourced from PubChem (CID 166137581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).