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

C31H33ClN8O2 — CID 142413843

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6CCCC6)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C31H33ClN8O2/c1-41-24-16-25(28(32)27(17-24)42-2)26-15-20-18-33-31(36-29(20)40-19-34-37-30(26)40)35-21-7-9-23(10-8-21)39-13-11-38(12-14-39)22-5-3-4-6-22/h7-10,15-19,22H,3-6,11-14H2,1-2H3,(H,33,35,36)
InChIKeyPPGIZZSZFJXZOK-UHFFFAOYSA-N
MW585.11 g/mol
LogP5.82
Rot. Bonds7

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

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413843) has the molecular formula C31H33ClN8O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413843
Molecular FormulaC31H33ClN8O2
Molecular Weight585.11 g/mol
Exact Mass584.24
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6CCCC6)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C31H33ClN8O2/c1-41-24-16-25(28(32)27(17-24)42-2)26-15-20-18-33-31(36-29(20)40-19-34-37-30(26)40)35-21-7-9-23(10-8-21)39-13-11-38(12-14-39)22-5-3-4-6-22/h7-10,15-19,22H,3-6,11-14H2,1-2H3,(H,33,35,36)
InChIKeyPPGIZZSZFJXZOK-UHFFFAOYSA-N
XLogP5.82
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413843) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C6CCCC6)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is PPGIZZSZFJXZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-41-24-16-25(28(32)27(17-24)42-2)26-15-20-18-33-31(36-29(20)40-19-34-37-30(26)40)35-21-7-9-23(10-8-21)39-13-11-38(12-14-39)22-5-3-4-6-22/h7-10,15-19,22H,3-6,11-14H2,1-2H3,(H,33,35,36).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 585.11 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).