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

C23H29N3O4 — CID 97043583

IUPACmethyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C)C2)c1C
InChIInChI=1S/C23H29N3O4/c1-14-8-5-6-9-17(14)12-24-21(27)18-10-7-11-26(13-18)22(28)20-15(2)19(16(3)25-20)23(29)30-4/h5-6,8-9,18,25H,7,10-13H2,1-4H3,(H,24,27)/t18-/m1/s1
InChIKeyYVIXAFMEGSUYPQ-GOSISDBHSA-N
MW411.50 g/mol
LogP2.90
Rot. Bonds5

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

methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043583) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043583
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C)C2)c1C
InChIInChI=1S/C23H29N3O4/c1-14-8-5-6-9-17(14)12-24-21(27)18-10-7-11-26(13-18)22(28)20-15(2)19(16(3)25-20)23(29)30-4/h5-6,8-9,18,25H,7,10-13H2,1-4H3,(H,24,27)/t18-/m1/s1
InChIKeyYVIXAFMEGSUYPQ-GOSISDBHSA-N
XLogP2.90
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
methyl 5-[3-[(2-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067411
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
methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787554
methyl 5-[(3S)-3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043576
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043583) is methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3C)C2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YVIXAFMEGSUYPQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14-8-5-6-9-17(14)12-24-21(27)18-10-7-11-26(13-18)22(28)20-15(2)19(16(3)25-20)23(29)30-4/h5-6,8-9,18,25H,7,10-13H2,1-4H3,(H,24,27)/t18-/m1/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).