[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C29H33N9O2 — CID 71128303

IUPAC[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC1(O)CCCc2cc(-c3cnn4c(N)c(C5CC5)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cnc21
InChIInChI=1S/C29H33N9O2/c1-29(40)8-2-3-16-9-18(12-31-24(16)29)21-13-34-38-25(30)22(15-4-5-15)23(35-27(21)38)17-10-19-6-7-20(11-17)37(19)28(39)26-32-14-33-36-26/h9,12-15,17,19-20,40H,2-8,10-11,30H2,1H3,(H,32,33,36)/t17?,19-,20?,29?/m1/s1
InChIKeyOWRHEQAOUBIJRG-JSZMSPNASA-N
MW539.64 g/mol
LogP3.46
Rot. Bonds4

About [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71128303) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71128303
Molecular FormulaC29H33N9O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC Name[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC1(O)CCCc2cc(-c3cnn4c(N)c(C5CC5)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cnc21
InChIInChI=1S/C29H33N9O2/c1-29(40)8-2-3-16-9-18(12-31-24(16)29)21-13-34-38-25(30)22(15-4-5-15)23(35-27(21)38)17-10-19-6-7-20(11-17)37(19)28(39)26-32-14-33-36-26/h9,12-15,17,19-20,40H,2-8,10-11,30H2,1H3,(H,32,33,36)/t17?,19-,20?,29?/m1/s1
InChIKeyOWRHEQAOUBIJRG-JSZMSPNASA-N
XLogP3.46
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71128303) is [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CC1(O)CCCc2cc(-c3cnn4c(N)c(C5CC5)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cnc21.
What is the InChIKey of [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is OWRHEQAOUBIJRG-JSZMSPNASA-N. The full InChI is InChI=1S/C29H33N9O2/c1-29(40)8-2-3-16-9-18(12-31-24(16)29)21-13-34-38-25(30)22(15-4-5-15)23(35-27(21)38)17-10-19-6-7-20(11-17)37(19)28(39)26-32-14-33-36-26/h9,12-15,17,19-20,40H,2-8,10-11,30H2,1H3,(H,32,33,36)/t17?,19-,20?,29?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 539.64 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71128303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).