N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

C29H33N3O — CID 123895347

About N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (PubChem CID 123895347) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

Molecular Properties

• Compound Name: N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• PubChem CID: 123895347
• Molecular Formula: C29H33N3O
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.26
• IUPAC Name: N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• SMILES: CN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6cnncc6c5)=CCC4C34CCC2(C1)O4
• InChI: InChI=1S/C29H33N3O/c1-27-11-10-23-15-22-6-7-24(32(2)3)16-28(22)12-13-29(23,33-28)26(27)9-8-25(27)19-4-5-20-17-30-31-18-21(20)14-19/h4-5,8,10,14-15,17-18,24,26H,6-7,9,11-13,16H2,1-3H3
• InChIKey: VKNDVCXKHHVOJA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The IUPAC name of N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (CID 123895347) is N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

What is the SMILES notation for N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The canonical SMILES for N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is CN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6cnncc6c5)=CCC4C34CCC2(C1)O4.

What is the InChIKey of N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The InChIKey is VKNDVCXKHHVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-27-11-10-23-15-22-6-7-24(32(2)3)16-28(22)12-13-29(23,33-28)26(27)9-8-25(27)19-4-5-20-17-30-31-18-21(20)14-19/h4-5,8,10,14-15,17-18,24,26H,6-7,9,11-13,16H2,1-3H3.

What are the key properties of N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine has a molecular weight of 439.60 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,6-trimethyl-5-phthalazin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is sourced from PubChem (CID 123895347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).