2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide

C29H25ClN8O3 — CID 142413839

IUPAC2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(-c5cccn5C(=O)N(C)C)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H25ClN8O3/c1-36(2)29(39)37-11-5-6-23(37)17-7-9-19(10-8-17)33-28-31-15-18-12-22(27-35-32-16-38(27)26(18)34-28)21-13-20(40-3)14-24(41-4)25(21)30/h5-16H,1-4H3,(H,31,33,34)
InChIKeyPYQSFOCVCXWBPM-UHFFFAOYSA-N
MW569.03 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide

2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide (PubChem CID 142413839) has the molecular formula C29H25ClN8O3 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide.

Molecular Properties

Compound Name2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide
PubChem CID142413839
Molecular FormulaC29H25ClN8O3
Molecular Weight569.03 g/mol
Exact Mass568.17
IUPAC Name2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(-c5cccn5C(=O)N(C)C)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H25ClN8O3/c1-36(2)29(39)37-11-5-6-23(37)17-7-9-19(10-8-17)33-28-31-15-18-12-22(27-35-32-16-38(27)26(18)34-28)21-13-20(40-3)14-24(41-4)25(21)30/h5-16H,1-4H3,(H,31,33,34)
InChIKeyPYQSFOCVCXWBPM-UHFFFAOYSA-N
XLogP5.75
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide?
The IUPAC name of 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide (CID 142413839) is 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide.
What is the SMILES notation for 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide?
The canonical SMILES for 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(-c5cccn5C(=O)N(C)C)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide?
The InChIKey is PYQSFOCVCXWBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN8O3/c1-36(2)29(39)37-11-5-6-23(37)17-7-9-19(10-8-17)33-28-31-15-18-12-22(27-35-32-16-38(27)26(18)34-28)21-13-20(40-3)14-24(41-4)25(21)30/h5-16H,1-4H3,(H,31,33,34).
What are the key properties of 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide?
2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide has a molecular weight of 569.03 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]-N,N-dimethylpyrrole-1-carboxamide is sourced from PubChem (CID 142413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).