1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

C27H29N3O3 — CID 69232650

About 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (PubChem CID 69232650) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• PubChem CID: 69232650
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• SMILES: COc1cccc2c3c([nH]c12)CC[C@H](CNC[C@H]1COc2ccc4nc(C)ccc4c2O1)C3
• InChI: InChI=1S/C27H29N3O3/c1-16-6-8-20-22(29-16)10-11-25-27(20)33-18(15-32-25)14-28-13-17-7-9-23-21(12-17)19-4-3-5-24(31-2)26(19)30-23/h3-6,8,10-11,17-18,28,30H,7,9,12-15H2,1-2H3/t17-,18-/m0/s1
• InChIKey: KFRIKFKFLGCYEP-ROUUACIJSA-N
• XLogP: 4.57
• TPSA: 68.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The IUPAC name of 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (CID 69232650) is 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

What is the SMILES notation for 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The canonical SMILES for 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is COc1cccc2c3c([nH]c12)CC[C@H](CNC[C@H]1COc2ccc4nc(C)ccc4c2O1)C3.

What is the InChIKey of 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The InChIKey is KFRIKFKFLGCYEP-ROUUACIJSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16-6-8-20-22(29-16)10-11-25-27(20)33-18(15-32-25)14-28-13-17-7-9-23-21(12-17)19-4-3-5-24(31-2)26(19)30-23/h3-6,8,10-11,17-18,28,30H,7,9,12-15H2,1-2H3/t17-,18-/m0/s1.

What are the key properties of 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine has a molecular weight of 443.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is sourced from PubChem (CID 69232650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).