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

C27H31N5O2 — CID 91249293

IUPAC[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21
InChIInChI=1S/C27H31N5O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2/t20-,21?,27-/m0/s1
InChIKeyKJDGMZJGCPDMAA-QFUXJSLQSA-N
MW457.58 g/mol
LogP3.97
Rot. Bonds3

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

[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone (PubChem CID 91249293) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
PubChem CID91249293
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone
SMILESO=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21
InChIInChI=1S/C27H31N5O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2/t20-,21?,27-/m0/s1
InChIKeyKJDGMZJGCPDMAA-QFUXJSLQSA-N
XLogP3.97
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 173082423
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone
CID 59285758
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
CID 140549023
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate
CID 159149851

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone (CID 91249293) is [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone is O=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCCC21.
What is the InChIKey of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is KJDGMZJGCPDMAA-QFUXJSLQSA-N. The full InChI is InChI=1S/C27H31N5O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2/t20-,21?,27-/m0/s1.
What are the key properties of [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone?
[(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 457.58 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 91249293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).