N,N-dimethyl-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]benzamide

C31H33N5O2 — CID 170566072

IUPACN,N-dimethyl-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]benzamide
SMILESCN(C)C(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H33N5O2/c1-35(2)31(37)21-6-4-20(5-7-21)29-28-14-24(16-32-30(28)34-33-29)23-8-3-19-9-11-25(12-10-22(19)13-23)36-26-15-27(36)18-38-17-26/h3-8,13-14,16,25-27H,9-12,15,17-18H2,1-2H3,(H,32,33,34)/t25-,26?,27?/m0/s1
InChIKeyZUFHZMHKCFCIHV-JRFCFUNGSA-N
MW507.64 g/mol
LogP4.71
Rot. Bonds4

About N,N-dimethyl-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]benzamide

N,N-dimethyl-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]benzamide (PubChem CID 170566072) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N,N-dimethyl-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]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-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]benzamide
PubChem CID170566072
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN,N-dimethyl-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]benzamide
SMILESCN(C)C(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIInChI=1S/C31H33N5O2/c1-35(2)31(37)21-6-4-20(5-7-21)29-28-14-24(16-32-30(28)34-33-29)23-8-3-19-9-11-25(12-10-22(19)13-23)36-26-15-27(36)18-38-17-26/h3-8,13-14,16,25-27H,9-12,15,17-18H2,1-2H3,(H,32,33,34)/t25-,26?,27?/m0/s1
InChIKeyZUFHZMHKCFCIHV-JRFCFUNGSA-N
XLogP4.71
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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]benzamide?
The IUPAC name of N,N-dimethyl-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]benzamide (CID 170566072) is N,N-dimethyl-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]benzamide.
What is the SMILES notation for N,N-dimethyl-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]benzamide?
The canonical SMILES for N,N-dimethyl-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]benzamide is CN(C)C(=O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.
What is the InChIKey of N,N-dimethyl-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]benzamide?
The InChIKey is ZUFHZMHKCFCIHV-JRFCFUNGSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-35(2)31(37)21-6-4-20(5-7-21)29-28-14-24(16-32-30(28)34-33-29)23-8-3-19-9-11-25(12-10-22(19)13-23)36-26-15-27(36)18-38-17-26/h3-8,13-14,16,25-27H,9-12,15,17-18H2,1-2H3,(H,32,33,34)/t25-,26?,27?/m0/s1.
What are the key properties of N,N-dimethyl-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]benzamide?
N,N-dimethyl-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]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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]benzamide is sourced from PubChem (CID 170566072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).