3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride

C45H62ClN4O2P — CID 173040786

IUPAC3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl
InChIInChI=1S/C45H61N4O2P.ClH/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H
InChIKeyWTEPBYOHIASRGJ-UHFFFAOYSA-N
MW757.44 g/mol
LogP11.61
Rot. Bonds17

About 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride

3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride (PubChem CID 173040786) has the molecular formula C45H62ClN4O2P and a molecular weight of 757.44 g/mol. Its IUPAC name is 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride
PubChem CID173040786
Molecular FormulaC45H62ClN4O2P
Molecular Weight757.44 g/mol
Exact Mass756.43
IUPAC Name3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl
InChIInChI=1S/C45H61N4O2P.ClH/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H
InChIKeyWTEPBYOHIASRGJ-UHFFFAOYSA-N
XLogP11.61
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.44
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride?
The IUPAC name of 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride (CID 173040786) is 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride.
What is the SMILES notation for 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride?
The canonical SMILES for 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl.
What is the InChIKey of 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride?
The InChIKey is WTEPBYOHIASRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N4O2P.ClH/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H.
What are the key properties of 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride?
3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride has a molecular weight of 757.44 g/mol, XLogP of 11.61, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[10-[5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;hydrochloride is sourced from PubChem (CID 173040786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).