[2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine

C28H38N2O2 — CID 66960120

About [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine

[2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine (PubChem CID 66960120) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine.

Molecular Properties

• Compound Name: [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine
• PubChem CID: 66960120
• Molecular Formula: C28H38N2O2
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.29
• IUPAC Name: [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine
• SMILES: CCc1cc2c(cc1OCOC)CCC1C2CCC2(C)C(C(N)c3ccccn3)CCC12
• InChI: InChI=1S/C28H38N2O2/c1-4-18-15-22-19(16-26(18)32-17-31-3)8-9-21-20(22)12-13-28(2)23(21)10-11-24(28)27(29)25-7-5-6-14-30-25/h5-7,14-16,20-21,23-24,27H,4,8-13,17,29H2,1-3H3
• InChIKey: UPDGWCYIIYBUHT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 57.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine?

The IUPAC name of [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine (CID 66960120) is [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine.

What is the SMILES notation for [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine?

The canonical SMILES for [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine is CCc1cc2c(cc1OCOC)CCC1C2CCC2(C)C(C(N)c3ccccn3)CCC12.

What is the InChIKey of [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine?

The InChIKey is UPDGWCYIIYBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-4-18-15-22-19(16-26(18)32-17-31-3)8-9-21-20(22)12-13-28(2)23(21)10-11-24(28)27(29)25-7-5-6-14-30-25/h5-7,14-16,20-21,23-24,27H,4,8-13,17,29H2,1-3H3.

What are the key properties of [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine?

[2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine has a molecular weight of 434.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-pyridin-2-ylmethanamine is sourced from PubChem (CID 66960120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).