7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine

C30H26N8S — CID 169075045

IUPAC7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine
SMILESCc1csc(-c2nnc(N(C)c3ncc4c(n3)N3CCN=C3C(c3ccc(N)cc3C)=C4)c3ccccc23)c1
InChIInChI=1S/C30H26N8S/c1-17-12-25(39-16-17)26-22-6-4-5-7-23(22)29(36-35-26)37(3)30-33-15-19-14-24(21-9-8-20(31)13-18(21)2)28-32-10-11-38(28)27(19)34-30/h4-9,12-16H,10-11,31H2,1-3H3
InChIKeySDPOEKYJFCVHPO-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.89
Rot. Bonds4

About 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine

7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine (PubChem CID 169075045) has the molecular formula C30H26N8S and a molecular weight of 530.66 g/mol. Its IUPAC name is 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine.

Molecular Properties

Compound Name7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine
PubChem CID169075045
Molecular FormulaC30H26N8S
Molecular Weight530.66 g/mol
Exact Mass530.20
IUPAC Name7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine
SMILESCc1csc(-c2nnc(N(C)c3ncc4c(n3)N3CCN=C3C(c3ccc(N)cc3C)=C4)c3ccccc23)c1
InChIInChI=1S/C30H26N8S/c1-17-12-25(39-16-17)26-22-6-4-5-7-23(22)29(36-35-26)37(3)30-33-15-19-14-24(21-9-8-20(31)13-18(21)2)28-32-10-11-38(28)27(19)34-30/h4-9,12-16H,10-11,31H2,1-3H3
InChIKeySDPOEKYJFCVHPO-UHFFFAOYSA-N
XLogP5.89
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine?
The IUPAC name of 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine (CID 169075045) is 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine.
What is the SMILES notation for 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine?
The canonical SMILES for 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine is Cc1csc(-c2nnc(N(C)c3ncc4c(n3)N3CCN=C3C(c3ccc(N)cc3C)=C4)c3ccccc23)c1.
What is the InChIKey of 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine?
The InChIKey is SDPOEKYJFCVHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8S/c1-17-12-25(39-16-17)26-22-6-4-5-7-23(22)29(36-35-26)37(3)30-33-15-19-14-24(21-9-8-20(31)13-18(21)2)28-32-10-11-38(28)27(19)34-30/h4-9,12-16H,10-11,31H2,1-3H3.
What are the key properties of 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine?
7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine has a molecular weight of 530.66 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-2-methylphenyl)-N-methyl-N-[4-(4-methylthiophen-2-yl)phthalazin-1-yl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-12-amine is sourced from PubChem (CID 169075045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).