7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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

C29H31ClN8O2 — CID 142413810

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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(C(C)C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H31ClN8O2/c1-18(2)36-9-11-37(12-10-36)21-7-5-20(6-8-21)33-29-31-16-19-13-24(28-35-32-17-38(28)27(19)34-29)23-14-22(39-3)15-25(40-4)26(23)30/h5-8,13-18H,9-12H2,1-4H3,(H,31,33,34)
InChIKeyQSXYRQZHSDCPGW-UHFFFAOYSA-N
MW559.07 g/mol
LogP5.28
Rot. Bonds7

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 142413810) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 CID142413810
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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(C(C)C)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C29H31ClN8O2/c1-18(2)36-9-11-37(12-10-36)21-7-5-20(6-8-21)33-29-31-16-19-13-24(28-35-32-17-38(28)27(19)34-29)23-14-22(39-3)15-25(40-4)26(23)30/h5-8,13-18H,9-12H2,1-4H3,(H,31,33,34)
InChIKeyQSXYRQZHSDCPGW-UHFFFAOYSA-N
XLogP5.28
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 55.28
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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 142413810) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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(C(C)C)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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 QSXYRQZHSDCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-18(2)36-9-11-37(12-10-36)21-7-5-20(6-8-21)33-29-31-16-19-13-24(28-35-32-17-38(28)27(19)34-29)23-14-22(39-3)15-25(40-4)26(23)30/h5-8,13-18H,9-12H2,1-4H3,(H,31,33,34).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 559.07 g/mol, XLogP of 5.28, 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-propan-2-ylpiperazin-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 142413810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).