13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C45H43Cl2N5 — CID 71315697

IUPAC13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(CN3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1
InChIInChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2
InChIKeyQMAUPLJMOVSLAU-UHFFFAOYSA-N
MW724.78 g/mol
LogP9.57
Rot. Bonds4

About 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 71315697) has the molecular formula C45H43Cl2N5 and a molecular weight of 724.78 g/mol. Its IUPAC name is 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID71315697
Molecular FormulaC45H43Cl2N5
Molecular Weight724.78 g/mol
Exact Mass723.29
IUPAC Name13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(CN3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1
InChIInChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2
InChIKeyQMAUPLJMOVSLAU-UHFFFAOYSA-N
XLogP9.57
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.78
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 71315697) is 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(CN3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1.
What is the InChIKey of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is QMAUPLJMOVSLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2.
What are the key properties of 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 724.78 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-3-pyridinyl]methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 71315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).