5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine

C36H33N5 — CID 134269839

About 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine

5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine (PubChem CID 134269839) has the molecular formula C36H33N5 and a molecular weight of 535.70 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine.

Molecular Properties

• Compound Name: 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine
• PubChem CID: 134269839
• Molecular Formula: C36H33N5
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.27
• IUPAC Name: 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine
• SMILES: C=C(Nc1c(C)c2cccnc2c2cc(-c3ccc4c(c3)c3ncccc3c3nc(C(C)C)[nH]c43)ccc12)C(C)C
• InChI: InChI=1S/C36H33N5/c1-19(2)22(6)39-31-21(5)25-9-7-15-37-32(25)29-17-23(11-13-26(29)31)24-12-14-27-30(18-24)33-28(10-8-16-38-33)35-34(27)40-36(41-35)20(3)4/h7-20,39H,6H2,1-5H3,(H,40,41)
• InChIKey: YTOPXUVUJIGVTG-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine?

The IUPAC name of 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine (CID 134269839) is 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine.

What is the SMILES notation for 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine?

The canonical SMILES for 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine is C=C(Nc1c(C)c2cccnc2c2cc(-c3ccc4c(c3)c3ncccc3c3nc(C(C)C)[nH]c43)ccc12)C(C)C.

What is the InChIKey of 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine?

The InChIKey is YTOPXUVUJIGVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5/c1-19(2)22(6)39-31-21(5)25-9-7-15-37-32(25)29-17-23(11-13-26(29)31)24-12-14-27-30(18-24)33-28(10-8-16-38-33)35-34(27)40-36(41-35)20(3)4/h7-20,39H,6H2,1-5H3,(H,40,41).

What are the key properties of 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine?

5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine has a molecular weight of 535.70 g/mol, XLogP of 9.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(3-methylbut-1-en-2-yl)-9-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)benzo[h]quinolin-6-amine is sourced from PubChem (CID 134269839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).