N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide

C28H25Cl2N7O3 — CID 138583720

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N(C)C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIInChI=1S/C28H25Cl2N7O3/c1-6-22(38)33-19-12-16(36(2)3)7-8-18(19)34-28-32-14-15-11-17(27-31-9-10-37(27)26(15)35-28)23-24(29)20(39-4)13-21(40-5)25(23)30/h6-14H,1H2,2-5H3,(H,33,38)(H,32,34,35)
InChIKeyWZKVTKXTXQIXFY-UHFFFAOYSA-N
MW578.46 g/mol
LogP6.20
Rot. Bonds8

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 138583720) has the molecular formula C28H25Cl2N7O3 and a molecular weight of 578.46 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide
PubChem CID138583720
Molecular FormulaC28H25Cl2N7O3
Molecular Weight578.46 g/mol
Exact Mass577.14
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N(C)C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIInChI=1S/C28H25Cl2N7O3/c1-6-22(38)33-19-12-16(36(2)3)7-8-18(19)34-28-32-14-15-11-17(27-31-9-10-37(27)26(15)35-28)23-24(29)20(39-4)13-21(40-5)25(23)30/h6-14H,1H2,2-5H3,(H,33,38)(H,32,34,35)
InChIKeyWZKVTKXTXQIXFY-UHFFFAOYSA-N
XLogP6.20
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide (CID 138583720) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N(C)C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is WZKVTKXTXQIXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7O3/c1-6-22(38)33-19-12-16(36(2)3)7-8-18(19)34-28-32-14-15-11-17(27-31-9-10-37(27)26(15)35-28)23-24(29)20(39-4)13-21(40-5)25(23)30/h6-14H,1H2,2-5H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 578.46 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 138583720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).