13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one

C50H56ClN5O2 — CID 174805697

IUPAC13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
SMILESCCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H26ClN3.C24H30N2O2/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;3-12,22H,2,13-19H2,1H3
InChIKeyWSNYNYFYCVUNQP-UHFFFAOYSA-N
MW794.48 g/mol
LogP8.81
Rot. Bonds8

About 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one

13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one (PubChem CID 174805697) has the molecular formula C50H56ClN5O2 and a molecular weight of 794.48 g/mol. Its IUPAC name is 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one.

Molecular Properties

Compound Name13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
PubChem CID174805697
Molecular FormulaC50H56ClN5O2
Molecular Weight794.48 g/mol
Exact Mass793.41
IUPAC Name13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one
SMILESCCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H26ClN3.C24H30N2O2/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;3-12,22H,2,13-19H2,1H3
InChIKeyWSNYNYFYCVUNQP-UHFFFAOYSA-N
XLogP8.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.48
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one?
The IUPAC name of 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one (CID 174805697) is 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one.
What is the SMILES notation for 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one?
The canonical SMILES for 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one is CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.
What is the InChIKey of 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one?
The InChIKey is WSNYNYFYCVUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3.C24H30N2O2/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;3-12,22H,2,13-19H2,1H3.
What are the key properties of 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one?
13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one has a molecular weight of 794.48 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one is sourced from PubChem (CID 174805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).