(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C30H39N7O2 — CID 174332167

About (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 174332167) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

• Compound Name: (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• PubChem CID: 174332167
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• SMILES: CN(C)Cc1cccc(N2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
• InChI: InChI=1S/C30H39N7O2/c1-29(2)17-25-30(3,20-39-29)24-18-31-28(33-21-9-11-23(12-10-21)36-13-15-38-16-14-36)34-27(24)37(25)26-8-6-7-22(32-26)19-35(4)5/h6-12,18,25H,13-17,19-20H2,1-5H3,(H,31,33,34)/t25-,30-/m1/s1
• InChIKey: BLKHMDQLUCVXGP-FYBSXPHGSA-N
• XLogP: 4.49
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The IUPAC name of (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 174332167) is (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

What is the SMILES notation for (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The canonical SMILES for (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CN(C)Cc1cccc(N2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.

What is the InChIKey of (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The InChIKey is BLKHMDQLUCVXGP-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-29(2)17-25-30(3,20-39-29)24-18-31-28(33-21-9-11-23(12-10-21)36-13-15-38-16-14-36)34-27(24)37(25)26-8-6-7-22(32-26)19-35(4)5/h6-12,18,25H,13-17,19-20H2,1-5H3,(H,31,33,34)/t25-,30-/m1/s1.

What are the key properties of (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 529.69 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 174332167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).