propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C25H33N3O4 — CID 97043623

IUPACpropan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)c1
InChIInChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-17(4)22(27-18(21)5)24(30)28-11-7-10-20(14-28)23(29)26-13-19-9-6-8-16(3)12-19/h6,8-9,12,15,20,27H,7,10-11,13-14H2,1-5H3,(H,26,29)/t20-/m1/s1
InChIKeyGDNKZODVYVTVCK-HXUWFJFHSA-N
MW439.56 g/mol
LogP3.67
Rot. Bonds6

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

propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043623) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043623
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)c1
InChIInChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-17(4)22(27-18(21)5)24(30)28-11-7-10-20(14-28)23(29)26-13-19-9-6-8-16(3)12-19/h6,8-9,12,15,20,27H,7,10-11,13-14H2,1-5H3,(H,26,29)/t20-/m1/s1
InChIKeyGDNKZODVYVTVCK-HXUWFJFHSA-N
XLogP3.67
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043629
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043598
propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
methyl 5-[3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067429
methyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043542
ethyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043472
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043502
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 2,4-dimethyl-5-[(3S)-3-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043617
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043623) is propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1cccc(CNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)c1.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GDNKZODVYVTVCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-15(2)32-25(31)21-17(4)22(27-18(21)5)24(30)28-11-7-10-20(14-28)23(29)26-13-19-9-6-8-16(3)12-19/h6,8-9,12,15,20,27H,7,10-11,13-14H2,1-5H3,(H,26,29)/t20-/m1/s1.
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).