ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate

C23H35N7O6 — CID 4616185

IUPACethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2cc(NC(=O)N3CCN(C(=O)OCC)CC3)c(C)nc2C)CC1
InChIInChI=1S/C23H35N7O6/c1-5-35-22(33)29-11-7-27(8-12-29)20(31)25-18-15-19(17(4)24-16(18)3)26-21(32)28-9-13-30(14-10-28)23(34)36-6-2/h15H,5-14H2,1-4H3,(H,25,31)(H,26,32)
InChIKeyRVAWUSHSAJTMNN-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 4616185) has the molecular formula C23H35N7O6 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
PubChem CID4616185
Molecular FormulaC23H35N7O6
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Nameethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2cc(NC(=O)N3CCN(C(=O)OCC)CC3)c(C)nc2C)CC1
InChIInChI=1S/C23H35N7O6/c1-5-35-22(33)29-11-7-27(8-12-29)20(31)25-18-15-19(17(4)24-16(18)3)26-21(32)28-9-13-30(14-10-28)23(34)36-6-2/h15H,5-14H2,1-4H3,(H,25,31)(H,26,32)
InChIKeyRVAWUSHSAJTMNN-UHFFFAOYSA-N
XLogP2.31
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl 4-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 118792659
ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
CID 72889347
ethyl 4-[(1-methylpyrazol-3-yl)carbamoyl]piperazine-1-carboxylate
CID 60617047
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
ethyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2,6-dimethylpyridine-3-carboxylate
CID 4788353
ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437024
ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate
CID 108873084
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl 2-[4-[(2,4,5-trimethylphenyl)carbamoyl]piperazin-1-yl]acetate
CID 3262647
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate (CID 4616185) is ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2cc(NC(=O)N3CCN(C(=O)OCC)CC3)c(C)nc2C)CC1.
What is the InChIKey of ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is RVAWUSHSAJTMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O6/c1-5-35-22(33)29-11-7-27(8-12-29)20(31)25-18-15-19(17(4)24-16(18)3)26-21(32)28-9-13-30(14-10-28)23(34)36-6-2/h15H,5-14H2,1-4H3,(H,25,31)(H,26,32).
What are the key properties of ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 4616185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).