1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C31H37Cl2N7O4 — CID 155259845

IUPAC1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(C)(C)O)nc23)CC1
InChIInChI=1S/C31H37Cl2N7O4/c1-6-24(41)39-12-10-38(11-13-39)9-7-8-20-17-40-28-19(16-34-30(37-28)35-18-31(2,3)42)14-21(29(40)36-20)25-26(32)22(43-4)15-23(44-5)27(25)33/h6,14-17,42H,1,7-13,18H2,2-5H3,(H,34,35,37)
InChIKeyCJCJGWHLDFUDDW-UHFFFAOYSA-N
MW642.59 g/mol
LogP4.71
Rot. Bonds11

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

1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155259845) has the molecular formula C31H37Cl2N7O4 and a molecular weight of 642.59 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155259845
Molecular FormulaC31H37Cl2N7O4
Molecular Weight642.59 g/mol
Exact Mass641.23
IUPAC Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(C)(C)O)nc23)CC1
InChIInChI=1S/C31H37Cl2N7O4/c1-6-24(41)39-12-10-38(11-13-39)9-7-8-20-17-40-28-19(16-34-30(37-28)35-18-31(2,3)42)14-21(29(40)36-20)25-26(32)22(43-4)15-23(44-5)27(25)33/h6,14-17,42H,1,7-13,18H2,2-5H3,(H,34,35,37)
InChIKeyCJCJGWHLDFUDDW-UHFFFAOYSA-N
XLogP4.71
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 155259845) is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(C)(C)O)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CJCJGWHLDFUDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N7O4/c1-6-24(41)39-12-10-38(11-13-39)9-7-8-20-17-40-28-19(16-34-30(37-28)35-18-31(2,3)42)14-21(29(40)36-20)25-26(32)22(43-4)15-23(44-5)27(25)33/h6,14-17,42H,1,7-13,18H2,2-5H3,(H,34,35,37).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 642.59 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[(2-hydroxy-2-methylpropyl)amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155259845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).