N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine

C23H27N5O3 — CID 57261739

About N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine

N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine (PubChem CID 57261739) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine
• PubChem CID: 57261739
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine
• SMILES: COC(Nc1ccc([N+](=O)[O-])cn1)[C@@H]1CC2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
• InChI: InChI=1S/C23H27N5O3/c1-26-12-14-10-20-18(17-5-4-6-19(26)22(14)17)9-15(13-27(20)2)23(31-3)25-21-8-7-16(11-24-21)28(29)30/h4-8,11-12,15,18,20,23H,9-10,13H2,1-3H3,(H,24,25)/t15-,18?,20-,23?/m1/s1
• InChIKey: SBEFUWJLNDZFIQ-OTJZQNOXSA-N
• XLogP: 3.53
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine?

The IUPAC name of N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine (CID 57261739) is N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine.

What is the SMILES notation for N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine?

The canonical SMILES for N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine is COC(Nc1ccc([N+](=O)[O-])cn1)[C@@H]1CC2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.

What is the InChIKey of N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine?

The InChIKey is SBEFUWJLNDZFIQ-OTJZQNOXSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-26-12-14-10-20-18(17-5-4-6-19(26)22(14)17)9-15(13-27(20)2)23(31-3)25-21-8-7-16(11-24-21)28(29)30/h4-8,11-12,15,18,20,23H,9-10,13H2,1-3H3,(H,24,25)/t15-,18?,20-,23?/m1/s1.

What are the key properties of N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine?

N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine has a molecular weight of 421.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-methoxymethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 57261739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).