ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate

C23H29N5O3 — CID 95105244

IUPACethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3CCN[C@@H](c4ccccc4)C3)n2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-21(25-19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3/t20-/m1/s1
InChIKeyQCKVKHSXFVJZNB-HXUWFJFHSA-N
MW423.52 g/mol
LogP2.15
Rot. Bonds4

About ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 95105244) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID95105244
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nameethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(N3CCN[C@@H](c4ccccc4)C3)n2)CC1
InChIInChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-21(25-19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3/t20-/m1/s1
InChIKeyQCKVKHSXFVJZNB-HXUWFJFHSA-N
XLogP2.15
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 95105349
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
N-(4-ethoxyphenyl)-6-[(3R)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
CID 95105307
N-[(2-methoxyphenyl)methyl]-6-(3-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 53180843
[2-methyl-5-(2-phenylethyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 58207469
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
CID 95105352
1-[4-[6-[(3R)-3-phenylpiperazin-1-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 95105166
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
[2-methyl-5-(1H-pyrrol-3-yl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 159888989
[4-(3-methylphenyl)piperazin-1-yl]-[6-(3-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 53180808

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 95105244) is ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(N3CCN[C@@H](c4ccccc4)C3)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is QCKVKHSXFVJZNB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-31-23(30)27-15-13-26(14-16-27)22(29)19-9-6-10-21(25-19)28-12-11-24-20(17-28)18-7-4-3-5-8-18/h3-10,20,24H,2,11-17H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 95105244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).