6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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

C33H32N6O — CID 170545987

IUPAC6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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
SMILESCc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIInChI=1S/C33H32N6O/c1-20-3-2-12-34-31(20)24-8-11-30(35-16-24)32-29-14-25(17-36-33(29)38-37-32)23-5-4-21-6-9-26(10-7-22(21)13-23)39-27-15-28(39)19-40-18-27/h2-5,8,11-14,16-17,26-28H,6-7,9-10,15,18-19H2,1H3,(H,36,37,38)/t26-,27?,28?/m0/s1
InChIKeyIANIKXYKEWAAKX-XWYKLZMASA-N
MW528.66 g/mol
LogP5.78
Rot. Bonds4

About 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 170545987) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 CID170545987
Molecular FormulaC33H32N6O
Molecular Weight528.66 g/mol
Exact Mass528.26
IUPAC Name6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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
SMILESCc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIInChI=1S/C33H32N6O/c1-20-3-2-12-34-31(20)24-8-11-30(35-16-24)32-29-14-25(17-36-33(29)38-37-32)23-5-4-21-6-9-26(10-7-22(21)13-23)39-27-15-28(39)19-40-18-27/h2-5,8,11-14,16-17,26-28H,6-7,9-10,15,18-19H2,1H3,(H,36,37,38)/t26-,27?,28?/m0/s1
InChIKeyIANIKXYKEWAAKX-XWYKLZMASA-N
XLogP5.78
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 170545987) is 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 Cc1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1.
What is the InChIKey of 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 IANIKXYKEWAAKX-XWYKLZMASA-N. The full InChI is InChI=1S/C33H32N6O/c1-20-3-2-12-34-31(20)24-8-11-30(35-16-24)32-29-14-25(17-36-33(29)38-37-32)23-5-4-21-6-9-26(10-7-22(21)13-23)39-27-15-28(39)19-40-18-27/h2-5,8,11-14,16-17,26-28H,6-7,9-10,15,18-19H2,1H3,(H,36,37,38)/t26-,27?,28?/m0/s1.
What are the key properties of 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 528.66 g/mol, XLogP of 5.78, 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-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]-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 170545987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).