propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H35N3O4 — CID 93065640

IUPACpropan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H35N3O4/c1-14(2)30-23(29)19-15(3)20(24-16(19)4)22(28)26-12-8-9-17(13-26)21(27)25-18-10-6-5-7-11-18/h14,17-18,24H,5-13H2,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyVOYXIKWPTKAIKI-KRWDZBQOSA-N
MW417.55 g/mol
LogP3.50
Rot. Bonds5

About propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 93065640) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID93065640
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Namepropan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H35N3O4/c1-14(2)30-23(29)19-15(3)20(24-16(19)4)22(28)26-12-8-9-17(13-26)21(27)25-18-10-6-5-7-11-18/h14,17-18,24H,5-13H2,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyVOYXIKWPTKAIKI-KRWDZBQOSA-N
XLogP3.50
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
(3S)-N-cyclohexyl-1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide
CID 95990214
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043617
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[[(1S)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043616
propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043629
propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043643
propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006178

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 93065640) is propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VOYXIKWPTKAIKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-14(2)30-23(29)19-15(3)20(24-16(19)4)22(28)26-12-8-9-17(13-26)21(27)25-18-10-6-5-7-11-18/h14,17-18,24H,5-13H2,1-4H3,(H,25,27)/t17-/m0/s1.
What are the key properties of propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 93065640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).