[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone

C23H28ClN3O2 — CID 70894891

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(Cl)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/t17-,18+,23-/m0/s1
InChIKeyPYMAQMXUNUAMKR-IXFSTUDKSA-N
MW413.95 g/mol
LogP4.17
Rot. Bonds2

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone (PubChem CID 70894891) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
PubChem CID70894891
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(Cl)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/t17-,18+,23-/m0/s1
InChIKeyPYMAQMXUNUAMKR-IXFSTUDKSA-N
XLogP4.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

CID 59285511
CID 59285511
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CID 59285586
CID 59285785
CID 59285785
CID 68428748
CID 68428748
CID 68428749
CID 68428749
CID 68428751
CID 68428751
CID 68429972
CID 68429972
CID 68429974
CID 68429974
CID 68429976
CID 68429976
CID 87451975
CID 87451975
CID 91036318
CID 91036318
CID 140548894
CID 140548894

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone (CID 70894891) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone is O=C(c1nc(Cl)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is PYMAQMXUNUAMKR-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/t17-,18+,23-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 413.95 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 70894891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).