(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C33H35N3O — CID 70019386

IUPAC(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(-c2ccncc2)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1
InChIInChI=1S/C33H35N3O/c1-37-32-15-14-28(25-16-18-34-19-17-25)21-29(32)22-35-23-30-13-8-20-36(30)31(24-35)33(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-7,9-12,14-19,21,30-31,33H,8,13,20,22-24H2,1H3/t30-,31?/m0/s1
InChIKeyVBWDLMHMHDNFJR-FSRLHOSWSA-N
MW489.66 g/mol
LogP6.24
Rot. Bonds7

About (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 70019386) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID70019386
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(-c2ccncc2)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1
InChIInChI=1S/C33H35N3O/c1-37-32-15-14-28(25-16-18-34-19-17-25)21-29(32)22-35-23-30-13-8-20-36(30)31(24-35)33(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-7,9-12,14-19,21,30-31,33H,8,13,20,22-24H2,1H3/t30-,31?/m0/s1
InChIKeyVBWDLMHMHDNFJR-FSRLHOSWSA-N
XLogP6.24
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(8aS)-4-benzhydryl-2-[(2,6-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 70019734
(8aS)-4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019584
4-benzhydryl-2-[[2-(difluoromethoxy)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674931
4-benzhydryl-2-[[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674807
(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019672
(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045603
[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 70019413
2-benzhydryl-1-methyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 22674612
2-[(4R,9aS)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-N,N-dimethylacetamide;trihydrochloride
CID 173229451
(8aS)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol;dihydrochloride
CID 70020328
(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 18346137
1-[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methylbutan-1-one;dihydrochloride
CID 70020141

Frequently Asked Questions

What is the IUPAC name of (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 70019386) is (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(-c2ccncc2)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCC[C@H]2C1.
What is the InChIKey of (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is VBWDLMHMHDNFJR-FSRLHOSWSA-N. The full InChI is InChI=1S/C33H35N3O/c1-37-32-15-14-28(25-16-18-34-19-17-25)21-29(32)22-35-23-30-13-8-20-36(30)31(24-35)33(26-9-4-2-5-10-26)27-11-6-3-7-12-27/h2-7,9-12,14-19,21,30-31,33H,8,13,20,22-24H2,1H3/t30-,31?/m0/s1.
What are the key properties of (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 489.66 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-benzhydryl-2-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 70019386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).