2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine

C29H40N6O2Si — CID 155679578

IUPAC2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](n2cc3c(N)nc4cc(-c5ccnn5C5CCCCO5)ccc4c3n2)C1
InChIInChI=1S/C29H40N6O2Si/c1-29(2,3)38(4,5)37-21-11-10-20(17-21)34-18-23-27(33-34)22-12-9-19(16-24(22)32-28(23)30)25-13-14-31-35(25)26-8-6-7-15-36-26/h9,12-14,16,18,20-21,26H,6-8,10-11,15,17H2,1-5H3,(H2,30,32)/t20-,21+,26?/m0/s1
InChIKeyOJXQYQFVNZYMPZ-IEDSLXKASA-N
MW532.77 g/mol
LogP6.84
Rot. Bonds5

About 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine

2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine (PubChem CID 155679578) has the molecular formula C29H40N6O2Si and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine.

Molecular Properties

Compound Name2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
PubChem CID155679578
Molecular FormulaC29H40N6O2Si
Molecular Weight532.77 g/mol
Exact Mass532.30
IUPAC Name2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](n2cc3c(N)nc4cc(-c5ccnn5C5CCCCO5)ccc4c3n2)C1
InChIInChI=1S/C29H40N6O2Si/c1-29(2,3)38(4,5)37-21-11-10-20(17-21)34-18-23-27(33-34)22-12-9-19(16-24(22)32-28(23)30)25-13-14-31-35(25)26-8-6-7-15-36-26/h9,12-14,16,18,20-21,26H,6-8,10-11,15,17H2,1-5H3,(H2,30,32)/t20-,21+,26?/m0/s1
InChIKeyOJXQYQFVNZYMPZ-IEDSLXKASA-N
XLogP6.84
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The IUPAC name of 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine (CID 155679578) is 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine.
What is the SMILES notation for 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The canonical SMILES for 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](n2cc3c(N)nc4cc(-c5ccnn5C5CCCCO5)ccc4c3n2)C1.
What is the InChIKey of 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
The InChIKey is OJXQYQFVNZYMPZ-IEDSLXKASA-N. The full InChI is InChI=1S/C29H40N6O2Si/c1-29(2,3)38(4,5)37-21-11-10-20(17-21)34-18-23-27(33-34)22-12-9-19(16-24(22)32-28(23)30)25-13-14-31-35(25)26-8-6-7-15-36-26/h9,12-14,16,18,20-21,26H,6-8,10-11,15,17H2,1-5H3,(H2,30,32)/t20-,21+,26?/m0/s1.
What are the key properties of 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine?
2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine has a molecular weight of 532.77 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[4,3-c]quinolin-4-amine is sourced from PubChem (CID 155679578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).