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

C23H30N4O4 — CID 97043598

IUPACpropan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H30N4O4/c1-14(2)31-23(30)19-15(3)20(26-16(19)4)22(29)27-10-6-8-18(13-27)21(28)25-12-17-7-5-9-24-11-17/h5,7,9,11,14,18,26H,6,8,10,12-13H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyFCBDVQCQDJGVTF-GOSISDBHSA-N
MW426.52 g/mol
LogP2.76
Rot. Bonds6

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

propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043598) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043598
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C23H30N4O4/c1-14(2)31-23(30)19-15(3)20(26-16(19)4)22(29)27-10-6-8-18(13-27)21(28)25-12-17-7-5-9-24-11-17/h5,7,9,11,14,18,26H,6,8,10,12-13H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyFCBDVQCQDJGVTF-GOSISDBHSA-N
XLogP2.76
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043623
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
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
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
ethyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043472
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-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043598) is propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FCBDVQCQDJGVTF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14(2)31-23(30)19-15(3)20(26-16(19)4)22(29)27-10-6-8-18(13-27)21(28)25-12-17-7-5-9-24-11-17/h5,7,9,11,14,18,26H,6,8,10,12-13H2,1-4H3,(H,25,28)/t18-/m1/s1.
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).