4-[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-dimethylpiperazine-1-carboxamide

C29H30ClN9O3 — CID 142413850

IUPAC4-[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-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H30ClN9O3/c1-36(2)29(40)38-11-9-37(10-12-38)20-7-5-19(6-8-20)33-28-31-16-18-13-23(27-35-32-17-39(27)26(18)34-28)22-14-21(41-3)15-24(42-4)25(22)30/h5-8,13-17H,9-12H2,1-4H3,(H,31,33,34)
InChIKeyFJFQQWACWLSMBR-UHFFFAOYSA-N
MW588.07 g/mol
LogP4.56
Rot. Bonds6

About 4-[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-dimethylpiperazine-1-carboxamide

4-[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-dimethylpiperazine-1-carboxamide (PubChem CID 142413850) has the molecular formula C29H30ClN9O3 and a molecular weight of 588.07 g/mol. Its IUPAC name is 4-[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-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[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-dimethylpiperazine-1-carboxamide
PubChem CID142413850
Molecular FormulaC29H30ClN9O3
Molecular Weight588.07 g/mol
Exact Mass587.22
IUPAC Name4-[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-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H30ClN9O3/c1-36(2)29(40)38-11-9-37(10-12-38)20-7-5-19(6-8-20)33-28-31-16-18-13-23(27-35-32-17-39(27)26(18)34-28)22-14-21(41-3)15-24(42-4)25(22)30/h5-8,13-17H,9-12H2,1-4H3,(H,31,33,34)
InChIKeyFJFQQWACWLSMBR-UHFFFAOYSA-N
XLogP4.56
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[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-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[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-dimethylpiperazine-1-carboxamide (CID 142413850) is 4-[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-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[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-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[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-dimethylpiperazine-1-carboxamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 4-[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-dimethylpiperazine-1-carboxamide?
The InChIKey is FJFQQWACWLSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN9O3/c1-36(2)29(40)38-11-9-37(10-12-38)20-7-5-19(6-8-20)33-28-31-16-18-13-23(27-35-32-17-39(27)26(18)34-28)22-14-21(41-3)15-24(42-4)25(22)30/h5-8,13-17H,9-12H2,1-4H3,(H,31,33,34).
What are the key properties of 4-[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-dimethylpiperazine-1-carboxamide?
4-[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-dimethylpiperazine-1-carboxamide has a molecular weight of 588.07 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 142413850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).