3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C24H37N3O2 — CID 42455315

IUPAC3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(N2CCC(N3CCC[C@@H](CCC(=O)N4CCCC4)C3)CC2)cc1
InChIInChI=1S/C24H37N3O2/c1-29-23-9-7-21(8-10-23)25-17-12-22(13-18-25)27-16-4-5-20(19-27)6-11-24(28)26-14-2-3-15-26/h7-10,20,22H,2-6,11-19H2,1H3/t20-/m0/s1
InChIKeyJRPYTPFYHAQWOM-FQEVSTJZSA-N
MW399.58 g/mol
LogP3.78
Rot. Bonds6

About 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42455315) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42455315
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(N2CCC(N3CCC[C@@H](CCC(=O)N4CCCC4)C3)CC2)cc1
InChIInChI=1S/C24H37N3O2/c1-29-23-9-7-21(8-10-23)25-17-12-22(13-18-25)27-16-4-5-20(19-27)6-11-24(28)26-14-2-3-15-26/h7-10,20,22H,2-6,11-19H2,1H3/t20-/m0/s1
InChIKeyJRPYTPFYHAQWOM-FQEVSTJZSA-N
XLogP3.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-3-[1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanamide
CID 45220562
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 26339597
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
3-[1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42160228
(3S)-3-(hydroxymethyl)-N-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-1-carboxamide
CID 95597540
3-(2-ethylpiperidin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109032718
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
3-[1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817468

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42455315) is 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(N2CCC(N3CCC[C@@H](CCC(=O)N4CCCC4)C3)CC2)cc1.
What is the InChIKey of 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JRPYTPFYHAQWOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-29-23-9-7-21(8-10-23)25-17-12-22(13-18-25)27-16-4-5-20(19-27)6-11-24(28)26-14-2-3-15-26/h7-10,20,22H,2-6,11-19H2,1H3/t20-/m0/s1.
What are the key properties of 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 399.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42455315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).