(1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C32H41N7O2 — CID 171624026

About (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 171624026) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

• Compound Name: (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• PubChem CID: 171624026
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• SMILES: Cc1cc(Nc2ncc3c(n2)N(c2cccc([C@@H]4CCCN4)n2)[C@@H]2CC(C)(C)OC[C@]32C)ccc1N1CCOCC1
• InChI: InChI=1S/C32H41N7O2/c1-21-17-22(10-11-26(21)38-13-15-40-16-14-38)35-30-34-19-23-29(37-30)39(27-18-31(2,3)41-20-32(23,27)4)28-9-5-7-25(36-28)24-8-6-12-33-24/h5,7,9-11,17,19,24,27,33H,6,8,12-16,18,20H2,1-4H3,(H,34,35,37)/t24-,27+,32+/m0/s1
• InChIKey: SUEFVKLMCVPOEH-WIIJYMMWSA-N
• XLogP: 5.16
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The IUPAC name of (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 171624026) is (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-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)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The canonical SMILES for (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is Cc1cc(Nc2ncc3c(n2)N(c2cccc([C@@H]4CCCN4)n2)[C@@H]2CC(C)(C)OC[C@]32C)ccc1N1CCOCC1.

What is the InChIKey of (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The InChIKey is SUEFVKLMCVPOEH-WIIJYMMWSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-21-17-22(10-11-26(21)38-13-15-40-16-14-38)35-30-34-19-23-29(37-30)39(27-18-31(2,3)41-20-32(23,27)4)28-9-5-7-25(36-28)24-8-6-12-33-24/h5,7,9-11,17,19,24,27,33H,6,8,12-16,18,20H2,1-4H3,(H,34,35,37)/t24-,27+,32+/m0/s1.

What are the key properties of (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

(1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 555.73 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 171624026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).