benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

C32H39N5O4 — CID 170325019

IUPACbenzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)n1
InChIInChI=1S/C32H39N5O4/c1-3-25-20-33-17-19-37(25)28-15-14-27(26-12-8-9-13-29(26)40-4-2)35-30(28)31(38)34-24-16-18-36(21-24)32(39)41-22-23-10-6-5-7-11-23/h5-15,24-25,33H,3-4,16-22H2,1-2H3,(H,34,38)/t24-,25-/m1/s1
InChIKeyYJSCVSQDBNDGRK-JWQCQUIFSA-N
MW557.70 g/mol
LogP4.48
Rot. Bonds9

About benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 170325019) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID170325019
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Namebenzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)n1
InChIInChI=1S/C32H39N5O4/c1-3-25-20-33-17-19-37(25)28-15-14-27(26-12-8-9-13-29(26)40-4-2)35-30(28)31(38)34-24-16-18-36(21-24)32(39)41-22-23-10-6-5-7-11-23/h5-15,24-25,33H,3-4,16-22H2,1-2H3,(H,34,38)/t24-,25-/m1/s1
InChIKeyYJSCVSQDBNDGRK-JWQCQUIFSA-N
XLogP4.48
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 170325022
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361710
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151346584
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 166680364
(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151302137
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361207
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]-N-(1-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 160588499
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 146361405
benzyl (3R)-3-[(1-cyclopropylpyrrole-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99945004
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 166680362
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 170325019) is benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is CCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)n1.
What is the InChIKey of benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YJSCVSQDBNDGRK-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-3-25-20-33-17-19-37(25)28-15-14-27(26-12-8-9-13-29(26)40-4-2)35-30(28)31(38)34-24-16-18-36(21-24)32(39)41-22-23-10-6-5-7-11-23/h5-15,24-25,33H,3-4,16-22H2,1-2H3,(H,34,38)/t24-,25-/m1/s1.
What are the key properties of benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170325019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).