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

C22H24N4O — CID 171774388

IUPAC6-[(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
SMILESc1cc2c(cc1-c1cnc3[nH]ncc3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIInChI=1S/C22H24N4O/c1-2-16(17-8-18-11-24-25-22(18)23-10-17)7-15-4-6-19(5-3-14(1)15)26-20-9-21(26)13-27-12-20/h1-2,7-8,10-11,19-21H,3-6,9,12-13H2,(H,23,24,25)/t19-,20?,21?/m0/s1
InChIKeyXALCVQWYYWRNDP-MWXLCCTBSA-N
MW360.46 g/mol
LogP3.35
Rot. Bonds2

About 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

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 (PubChem CID 171774388) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID171774388
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name6-[(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
SMILESc1cc2c(cc1-c1cnc3[nH]ncc3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIInChI=1S/C22H24N4O/c1-2-16(17-8-18-11-24-25-22(18)23-10-17)7-15-4-6-19(5-3-14(1)15)26-20-9-21(26)13-27-12-20/h1-2,7-8,10-11,19-21H,3-6,9,12-13H2,(H,23,24,25)/t19-,20?,21?/m0/s1
InChIKeyXALCVQWYYWRNDP-MWXLCCTBSA-N
XLogP3.35
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(cc1-c1cnc3[nH]ncc3c1)CC[C@@H](N1C3COCC1C3)CC2.
What is the InChIKey of 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?
The InChIKey is XALCVQWYYWRNDP-MWXLCCTBSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-16(17-8-18-11-24-25-22(18)23-10-17)7-15-4-6-19(5-3-14(1)15)26-20-9-21(26)13-27-12-20/h1-2,7-8,10-11,19-21H,3-6,9,12-13H2,(H,23,24,25)/t19-,20?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 360.46 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171774388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).