(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one

C30H31F3N6O2 — CID 134472016

IUPAC(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one
SMILESCN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C30H31F3N6O2/c1-29(41,21-4-3-5-22(16-21)30(31,32)33)20-9-6-18(7-10-20)24-25-26(34)35-13-15-38(25)27(36-24)19-8-11-23-12-14-37(2)28(40)39(23)17-19/h3-7,9-10,13,15-16,19,23,41H,8,11-12,14,17H2,1-2H3,(H2,34,35)/t19-,23+,29-/m1/s1
InChIKeyJDVRZSJLDVHIEO-KBXCTZIRSA-N
MW564.61 g/mol
LogP5.26
Rot. Bonds4

About (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one

(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one (PubChem CID 134472016) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one.

Molecular Properties

Compound Name(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one
PubChem CID134472016
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one
SMILESCN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C30H31F3N6O2/c1-29(41,21-4-3-5-22(16-21)30(31,32)33)20-9-6-18(7-10-20)24-25-26(34)35-13-15-38(25)27(36-24)19-8-11-23-12-14-37(2)28(40)39(23)17-19/h3-7,9-10,13,15-16,19,23,41H,8,11-12,14,17H2,1-2H3,(H2,34,35)/t19-,23+,29-/m1/s1
InChIKeyJDVRZSJLDVHIEO-KBXCTZIRSA-N
XLogP5.26
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one?
The IUPAC name of (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one (CID 134472016) is (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one.
What is the SMILES notation for (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one?
The canonical SMILES for (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one is CN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc([C@@](C)(O)c5cccc(C(F)(F)F)c5)cc4)c4c(N)nccn34)CN2C1=O.
What is the InChIKey of (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one?
The InChIKey is JDVRZSJLDVHIEO-KBXCTZIRSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-29(41,21-4-3-5-22(16-21)30(31,32)33)20-9-6-18(7-10-20)24-25-26(34)35-13-15-38(25)27(36-24)19-8-11-23-12-14-37(2)28(40)39(23)17-19/h3-7,9-10,13,15-16,19,23,41H,8,11-12,14,17H2,1-2H3,(H2,34,35)/t19-,23+,29-/m1/s1.
What are the key properties of (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one?
(4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one has a molecular weight of 564.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-7-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 134472016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).