ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate

C31H38N4O3 — CID 70311751

IUPACethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@@H]2CNCCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)CC1
InChIInChI=1S/C31H38N4O3/c1-3-38-31(37)25-14-17-33(18-15-25)22-27-21-32-16-19-34(27)30(36)28-20-23(2)35(26-12-8-5-9-13-26)29(28)24-10-6-4-7-11-24/h4-13,20,25,27,32H,3,14-19,21-22H2,1-2H3/t27-/m0/s1
InChIKeyBHBWQPNXSUZDFL-MHZLTWQESA-N
MW514.67 g/mol
LogP4.14
Rot. Bonds7

About ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 70311751) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID70311751
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Nameethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@@H]2CNCCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)CC1
InChIInChI=1S/C31H38N4O3/c1-3-38-31(37)25-14-17-33(18-15-25)22-27-21-32-16-19-34(27)30(36)28-20-23(2)35(26-12-8-5-9-13-26)29(28)24-10-6-4-7-11-24/h4-13,20,25,27,32H,3,14-19,21-22H2,1-2H3/t27-/m0/s1
InChIKeyBHBWQPNXSUZDFL-MHZLTWQESA-N
XLogP4.14
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate (CID 70311751) is ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C[C@@H]2CNCCN2C(=O)c2cc(C)n(-c3ccccc3)c2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is BHBWQPNXSUZDFL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38N4O3/c1-3-38-31(37)25-14-17-33(18-15-25)22-27-21-32-16-19-34(27)30(36)28-20-23(2)35(26-12-8-5-9-13-26)29(28)24-10-6-4-7-11-24/h4-13,20,25,27,32H,3,14-19,21-22H2,1-2H3/t27-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 70311751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).