3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile

C30H32Cl2N8O3 — CID 155259806

IUPAC3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCC#N)nc23)CC1
InChIInChI=1S/C30H32Cl2N8O3/c1-4-24(41)39-13-11-38(12-14-39)10-5-7-20-18-40-28-19(17-35-30(37-28)34-9-6-8-33)15-21(29(40)36-20)25-26(31)22(42-2)16-23(43-3)27(25)32/h4,15-18H,1,5-7,9-14H2,2-3H3,(H,34,35,37)
InChIKeyKPIOHWQTFQYKKH-UHFFFAOYSA-N
MW623.55 g/mol
LogP4.86
Rot. Bonds11

About 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile

3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile (PubChem CID 155259806) has the molecular formula C30H32Cl2N8O3 and a molecular weight of 623.55 g/mol. Its IUPAC name is 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile
PubChem CID155259806
Molecular FormulaC30H32Cl2N8O3
Molecular Weight623.55 g/mol
Exact Mass622.20
IUPAC Name3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCC#N)nc23)CC1
InChIInChI=1S/C30H32Cl2N8O3/c1-4-24(41)39-13-11-38(12-14-39)10-5-7-20-18-40-28-19(17-35-30(37-28)34-9-6-8-33)15-21(29(40)36-20)25-26(31)22(42-2)16-23(43-3)27(25)32/h4,15-18H,1,5-7,9-14H2,2-3H3,(H,34,35,37)
InChIKeyKPIOHWQTFQYKKH-UHFFFAOYSA-N
XLogP4.86
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile?
The IUPAC name of 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile (CID 155259806) is 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile?
The canonical SMILES for 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCC#N)nc23)CC1.
What is the InChIKey of 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile?
The InChIKey is KPIOHWQTFQYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N8O3/c1-4-24(41)39-13-11-38(12-14-39)10-5-7-20-18-40-28-19(17-35-30(37-28)34-9-6-8-33)15-21(29(40)36-20)25-26(31)22(42-2)16-23(43-3)27(25)32/h4,15-18H,1,5-7,9-14H2,2-3H3,(H,34,35,37).
What are the key properties of 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile?
3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile has a molecular weight of 623.55 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]propanenitrile is sourced from PubChem (CID 155259806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).