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

C27H26ClN3O2 — CID 10837636

IUPAC1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C27H26ClN3O2/c1-33-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-31(13-9-19)25(32)14-18-6-10-29-11-7-18/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3
InChIKeyFAWWNRJVAWVMRS-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.90
Rot. Bonds3

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

1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10837636) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10837636
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C27H26ClN3O2/c1-33-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-31(13-9-19)25(32)14-18-6-10-29-11-7-18/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3
InChIKeyFAWWNRJVAWVMRS-UHFFFAOYSA-N
XLogP4.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 10837636) is 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is COc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is FAWWNRJVAWVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-33-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-31(13-9-19)25(32)14-18-6-10-29-11-7-18/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3.
What are the key properties of 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 459.98 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 10837636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).