methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate

C27H24ClN3O3 — CID 10412588

IUPACmethyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H24ClN3O3/c1-34-27(33)22-8-12-29-16-23(22)26(32)31-13-9-17(10-14-31)24-21-7-6-20(28)15-19(21)5-4-18-3-2-11-30-25(18)24/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14H2,1H3
InChIKeyMBCFIXCSVJVHRY-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.75
Rot. Bonds2

About methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate

methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate (PubChem CID 10412588) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate
PubChem CID10412588
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Namemethyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H24ClN3O3/c1-34-27(33)22-8-12-29-16-23(22)26(32)31-13-9-17(10-14-31)24-21-7-6-20(28)15-19(21)5-4-18-3-2-11-30-25(18)24/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14H2,1H3
InChIKeyMBCFIXCSVJVHRY-UHFFFAOYSA-N
XLogP4.75
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate (CID 10412588) is methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate is COC(=O)c1ccncc1C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate?
The InChIKey is MBCFIXCSVJVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-34-27(33)22-8-12-29-16-23(22)26(32)31-13-9-17(10-14-31)24-21-7-6-20(28)15-19(21)5-4-18-3-2-11-30-25(18)24/h2-3,6-8,11-12,15-16H,4-5,9-10,13-14H2,1H3.
What are the key properties of methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate?
methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]pyridine-4-carboxylate is sourced from PubChem (CID 10412588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).