13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C41H50ClN3O3 — CID 11679150

IUPAC13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIInChI=1S/C22H31NO3.C19H19ClN2/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyGDZSBRQFEXRJMZ-UHFFFAOYSA-N
MW668.32 g/mol
LogP7.36
Rot. Bonds7

About 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 11679150) has the molecular formula C41H50ClN3O3 and a molecular weight of 668.32 g/mol. Its IUPAC name is 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID11679150
Molecular FormulaC41H50ClN3O3
Molecular Weight668.32 g/mol
Exact Mass667.35
IUPAC Name13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIInChI=1S/C22H31NO3.C19H19ClN2/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyGDZSBRQFEXRJMZ-UHFFFAOYSA-N
XLogP7.36
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.32
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

CID 9809664
CID 9809664
CID 166927009
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CID 131503
CID 131503
CID 67789960
CID 67789960
CID 69268455
CID 69268455
CID 69369459
CID 69369459
CID 69369612
CID 69369612
CID 69370574
CID 69370574
CID 69371203
CID 69371203
CID 69371366
CID 69371366
CID 69371776
CID 69371776
CID 69809511
CID 69809511

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 11679150) is 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1.
What is the InChIKey of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is GDZSBRQFEXRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.C19H19ClN2/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1-2,5-6,9,12,21H,3-4,7-8,10-11H2.
What are the key properties of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 668.32 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).