ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

C27H36N6O3 — CID 649898

IUPACethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H36N6O3/c1-4-36-27(35)19-12-14-32(15-13-19)24(25-29-30-31-33(25)21-8-6-5-7-9-21)22-16-20-11-10-17(2)18(3)23(20)28-26(22)34/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3,(H,28,34)
InChIKeySAPQSWUQYLWOEW-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.00
Rot. Bonds6

About ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 649898) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID649898
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nameethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H36N6O3/c1-4-36-27(35)19-12-14-32(15-13-19)24(25-29-30-31-33(25)21-8-6-5-7-9-21)22-16-20-11-10-17(2)18(3)23(20)28-26(22)34/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3,(H,28,34)
InChIKeySAPQSWUQYLWOEW-UHFFFAOYSA-N
XLogP4.00
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (CID 649898) is ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is SAPQSWUQYLWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-4-36-27(35)19-12-14-32(15-13-19)24(25-29-30-31-33(25)21-8-6-5-7-9-21)22-16-20-11-10-17(2)18(3)23(20)28-26(22)34/h10-11,16,19,21,24H,4-9,12-15H2,1-3H3,(H,28,34).
What are the key properties of ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 649898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).