(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

C27H35N3O2 — CID 22865489

IUPAC(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESCOc1cccc(CN2CCC(N3C(=O)NC4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N3O2/c1-32-23-11-7-8-20(18-23)19-29-16-14-22(15-17-29)30-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)28-27(30)31/h2-4,7-11,18,22,24-26H,5-6,12-17,19H2,1H3,(H,28,31)/t24-,25?,26+/m0/s1
InChIKeyYVNOCRRMVKDCHJ-KCIKGWAESA-N
MW433.60 g/mol
LogP4.98
Rot. Bonds5

About (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one

(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (PubChem CID 22865489) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.

Molecular Properties

Compound Name(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
PubChem CID22865489
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
SMILESCOc1cccc(CN2CCC(N3C(=O)NC4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N3O2/c1-32-23-11-7-8-20(18-23)19-29-16-14-22(15-17-29)30-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)28-27(30)31/h2-4,7-11,18,22,24-26H,5-6,12-17,19H2,1H3,(H,28,31)/t24-,25?,26+/m0/s1
InChIKeyYVNOCRRMVKDCHJ-KCIKGWAESA-N
XLogP4.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine;oxalic acid
CID 17369761
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]phenol
CID 78833986

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The IUPAC name of (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one (CID 22865489) is (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one.
What is the SMILES notation for (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The canonical SMILES for (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is COc1cccc(CN2CCC(N3C(=O)NC4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
The InChIKey is YVNOCRRMVKDCHJ-KCIKGWAESA-N. The full InChI is InChI=1S/C27H35N3O2/c1-32-23-11-7-8-20(18-23)19-29-16-14-22(15-17-29)30-26(21-9-3-2-4-10-21)24-12-5-6-13-25(24)28-27(30)31/h2-4,7-11,18,22,24-26H,5-6,12-17,19H2,1H3,(H,28,31)/t24-,25?,26+/m0/s1.
What are the key properties of (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one?
(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one has a molecular weight of 433.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one is sourced from PubChem (CID 22865489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).