7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C33H40N6O — CID 145371657

IUPAC7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCN(CC2CCCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C33H40N6O/c34-29-22-28(30-31(35-29)37-38-36-30)27(24-8-3-1-4-9-24)13-20-39(23-26-12-7-21-40-26)33-17-14-32(15-18-33,16-19-33)25-10-5-2-6-11-25/h1-6,8-11,22,26-27H,7,12-21,23H2,(H3,34,35,36,37,38)/t26?,27-,32?,33?/m1/s1
InChIKeyPUMFTLCVCXTXCR-JOSXXZKMSA-N
MW536.72 g/mol
LogP5.98
Rot. Bonds9

About 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 145371657) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID145371657
Molecular FormulaC33H40N6O
Molecular Weight536.72 g/mol
Exact Mass536.33
IUPAC Name7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc([C@H](CCN(CC2CCCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C33H40N6O/c34-29-22-28(30-31(35-29)37-38-36-30)27(24-8-3-1-4-9-24)13-20-39(23-26-12-7-21-40-26)33-17-14-32(15-18-33,16-19-33)25-10-5-2-6-11-25/h1-6,8-11,22,26-27H,7,12-21,23H2,(H3,34,35,36,37,38)/t26?,27-,32?,33?/m1/s1
InChIKeyPUMFTLCVCXTXCR-JOSXXZKMSA-N
XLogP5.98
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 158745194
7-[4-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 159535519
3-(oxolan-2-yl)-1-(1-phenylcyclohexyl)propan-1-amine
CID 65164463
6-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyridin-2-amine
CID 99800051
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
2-N,3-dimethyl-2-N-(oxolan-2-ylmethyl)-1-phenylbutane-1,2-diamine
CID 61431053
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
N'-ethyl-N-methyl-N'-(oxolan-2-ylmethyl)-1-phenylpropane-1,3-diamine
CID 62612291
N'-ethyl-N'-(oxolan-2-ylmethyl)-2-phenylpropane-1,3-diamine
CID 61433987
3-[methyl(oxan-2-ylmethyl)amino]-1-phenylpropan-1-ol
CID 62613757
2-amino-N-methyl-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 61436409
6-N-ethyl-6-N-(oxolan-2-ylmethyl)pyridine-2,6-diamine
CID 80646622

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 145371657) is 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc([C@H](CCN(CC2CCCO2)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PUMFTLCVCXTXCR-JOSXXZKMSA-N. The full InChI is InChI=1S/C33H40N6O/c34-29-22-28(30-31(35-29)37-38-36-30)27(24-8-3-1-4-9-24)13-20-39(23-26-12-7-21-40-26)33-17-14-32(15-18-33,16-19-33)25-10-5-2-6-11-25/h1-6,8-11,22,26-27H,7,12-21,23H2,(H3,34,35,36,37,38)/t26?,27-,32?,33?/m1/s1.
What are the key properties of 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 536.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-3-[oxolan-2-ylmethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 145371657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).