[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C23H35N3O2 — CID 95558693

IUPAC[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(CN2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1
InChIInChI=1S/C23H35N3O2/c1-28-22-8-4-6-19(16-22)17-24-14-9-21(10-15-24)26-13-5-7-20(18-26)23(27)25-11-2-3-12-25/h4,6,8,16,20-21H,2-3,5,7,9-15,17-18H2,1H3/t20-/m0/s1
InChIKeyHENSLMWPCSPDCQ-FQEVSTJZSA-N
MW385.55 g/mol
LogP2.99
Rot. Bonds5

About [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95558693) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID95558693
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(CN2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1
InChIInChI=1S/C23H35N3O2/c1-28-22-8-4-6-19(16-22)17-24-14-9-21(10-15-24)26-13-5-7-20(18-26)23(27)25-11-2-3-12-25/h4,6,8,16,20-21H,2-3,5,7,9-15,17-18H2,1H3/t20-/m0/s1
InChIKeyHENSLMWPCSPDCQ-FQEVSTJZSA-N
XLogP2.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
N-(2-methoxyethyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56759926
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
methyl 1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 4657219
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine;oxalic acid
CID 17369761
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95558693) is [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is COc1cccc(CN2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1.
What is the InChIKey of [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HENSLMWPCSPDCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-28-22-8-4-6-19(16-22)17-24-14-9-21(10-15-24)26-13-5-7-20(18-26)23(27)25-11-2-3-12-25/h4,6,8,16,20-21H,2-3,5,7,9-15,17-18H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 385.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95558693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).