(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol

C41H40N6O3 — CID 157153680

IUPAC(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol
SMILESNc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2nn(C[C@@H](CO)COC(c3ccccc3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C41H40N6O3/c42-40-35-26-46(45-39(35)34-20-19-30(24-36(34)44-40)37-21-22-43-47(37)38-18-10-11-23-49-38)25-29(27-48)28-50-41(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17,19-22,24,26,29,38,48H,10-11,18,23,25,27-28H2,(H2,42,44)/t29-,38?/m0/s1
InChIKeyNIPUMHKKNIQUJP-SYOBGBQASA-N
MW664.81 g/mol
LogP7.35
Rot. Bonds11

About (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol

(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol (PubChem CID 157153680) has the molecular formula C41H40N6O3 and a molecular weight of 664.81 g/mol. Its IUPAC name is (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol
PubChem CID157153680
Molecular FormulaC41H40N6O3
Molecular Weight664.81 g/mol
Exact Mass664.32
IUPAC Name(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol
SMILESNc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2nn(C[C@@H](CO)COC(c3ccccc3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C41H40N6O3/c42-40-35-26-46(45-39(35)34-20-19-30(24-36(34)44-40)37-21-22-43-47(37)38-18-10-11-23-49-38)25-29(27-48)28-50-41(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17,19-22,24,26,29,38,48H,10-11,18,23,25,27-28H2,(H2,42,44)/t29-,38?/m0/s1
InChIKeyNIPUMHKKNIQUJP-SYOBGBQASA-N
XLogP7.35
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol?
The IUPAC name of (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol (CID 157153680) is (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol.
What is the SMILES notation for (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol?
The canonical SMILES for (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol is Nc1nc2cc(-c3ccnn3C3CCCCO3)ccc2c2nn(C[C@@H](CO)COC(c3ccccc3)(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol?
The InChIKey is NIPUMHKKNIQUJP-SYOBGBQASA-N. The full InChI is InChI=1S/C41H40N6O3/c42-40-35-26-46(45-39(35)34-20-19-30(24-36(34)44-40)37-21-22-43-47(37)38-18-10-11-23-49-38)25-29(27-48)28-50-41(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-9,12-17,19-22,24,26,29,38,48H,10-11,18,23,25,27-28H2,(H2,42,44)/t29-,38?/m0/s1.
What are the key properties of (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol?
(2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol has a molecular weight of 664.81 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-2-yl]methyl]-3-trityloxypropan-1-ol is sourced from PubChem (CID 157153680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).