ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

C27H36N4O4 — CID 3719665

IUPACethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)C3C=CCC=C3C)CC2)CC1
InChIInChI=1S/C27H36N4O4/c1-4-35-27(34)31-17-15-30(16-18-31)26(33)23-10-9-20(3)28-24(23)21-11-13-29(14-12-21)25(32)22-8-6-5-7-19(22)2/h6-10,21-22H,4-5,11-18H2,1-3H3
InChIKeyTUQBVXYAKBHNFT-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 3719665) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID3719665
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nameethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)C3C=CCC=C3C)CC2)CC1
InChIInChI=1S/C27H36N4O4/c1-4-35-27(34)31-17-15-30(16-18-31)26(33)23-10-9-20(3)28-24(23)21-11-13-29(14-12-21)25(32)22-8-6-5-7-19(22)2/h6-10,21-22H,4-5,11-18H2,1-3H3
InChIKeyTUQBVXYAKBHNFT-UHFFFAOYSA-N
XLogP3.53
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 3719665) is ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)C3C=CCC=C3C)CC2)CC1.
What is the InChIKey of ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is TUQBVXYAKBHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-35-27(34)31-17-15-30(16-18-31)26(33)23-10-9-20(3)28-24(23)21-11-13-29(14-12-21)25(32)22-8-6-5-7-19(22)2/h6-10,21-22H,4-5,11-18H2,1-3H3.
What are the key properties of ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3719665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).