2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine

C41H40N6O3 — CID 155679628

IUPAC2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
SMILESCO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1
InChIInChI=1S/C41H40N6O3/c1-48-33(28-50-41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32)26-46-27-35-39(45-46)34-21-20-29(25-36(34)44-40(35)42)37-22-23-43-47(37)38-19-11-12-24-49-38/h2-10,13-18,20-23,25,27,33,38H,11-12,19,24,26,28H2,1H3,(H2,42,44)/t33-,38?/m1/s1
InChIKeySKWYUZONLFUQGW-OVFDOZPJSA-N
MW664.81 g/mol
LogP7.75
Rot. Bonds11

About 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine

2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine (PubChem CID 155679628) has the molecular formula C41H40N6O3 and a molecular weight of 664.81 g/mol. Its IUPAC name is 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine.

Molecular Properties

Compound Name2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
PubChem CID155679628
Molecular FormulaC41H40N6O3
Molecular Weight664.81 g/mol
Exact Mass664.32
IUPAC Name2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
SMILESCO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1
InChIInChI=1S/C41H40N6O3/c1-48-33(28-50-41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32)26-46-27-35-39(45-46)34-21-20-29(25-36(34)44-40(35)42)37-22-23-43-47(37)38-19-11-12-24-49-38/h2-10,13-18,20-23,25,27,33,38H,11-12,19,24,26,28H2,1H3,(H2,42,44)/t33-,38?/m1/s1
InChIKeySKWYUZONLFUQGW-OVFDOZPJSA-N
XLogP7.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The IUPAC name of 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine (CID 155679628) is 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine.
What is the SMILES notation for 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The canonical SMILES for 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine is CO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1cc2c(N)nc3cc(-c4ccnn4C4CCCCO4)ccc3c2n1.
What is the InChIKey of 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The InChIKey is SKWYUZONLFUQGW-OVFDOZPJSA-N. The full InChI is InChI=1S/C41H40N6O3/c1-48-33(28-50-41(30-13-5-2-6-14-30,31-15-7-3-8-16-31)32-17-9-4-10-18-32)26-46-27-35-39(45-46)34-21-20-29(25-36(34)44-40(35)42)37-22-23-43-47(37)38-19-11-12-24-49-38/h2-10,13-18,20-23,25,27,33,38H,11-12,19,24,26,28H2,1H3,(H2,42,44)/t33-,38?/m1/s1.
What are the key properties of 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine has a molecular weight of 664.81 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methoxy-3-trityloxypropyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine is sourced from PubChem (CID 155679628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).