1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone

C27H26ClN3O — CID 10789410

IUPAC1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C27H26ClN3O/c1-18-13-22-5-4-21-15-23(28)6-7-24(21)26(27(22)30-16-18)20-8-11-31(12-9-20)25(32)14-19-3-2-10-29-17-19/h2-3,6-7,10,13,15-17H,4-5,8-9,11-12,14H2,1H3
InChIKeyMGWLKIQUEZCJEU-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.20
Rot. Bonds2

About 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone

1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 10789410) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID10789410
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESCc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C27H26ClN3O/c1-18-13-22-5-4-21-15-23(28)6-7-24(21)26(27(22)30-16-18)20-8-11-31(12-9-20)25(32)14-19-3-2-10-29-17-19/h2-3,6-7,10,13,15-17H,4-5,8-9,11-12,14H2,1H3
InChIKeyMGWLKIQUEZCJEU-UHFFFAOYSA-N
XLogP5.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone (CID 10789410) is 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone is Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is MGWLKIQUEZCJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-18-13-22-5-4-21-15-23(28)6-7-24(21)26(27(22)30-16-18)20-8-11-31(12-9-20)25(32)14-19-3-2-10-29-17-19/h2-3,6-7,10,13,15-17H,4-5,8-9,11-12,14H2,1H3.
What are the key properties of 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone?
1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 443.98 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 10789410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).