3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide

C31H44N4O8 — CID 89101771

About 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide

3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide (PubChem CID 89101771) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide
• PubChem CID: 89101771
• Molecular Formula: C31H44N4O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide
• SMILES: COC[C@@H]1[C@H](NC(=O)CCNCCCNCCCN)c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)[C@H]1C=O)OCO3
• InChI: InChI=1S/C31H44N4O8/c1-39-17-23-22(16-36)29(19-12-26(40-2)31(38)27(13-19)41-3)20-14-24-25(43-18-42-24)15-21(20)30(23)35-28(37)6-11-34-10-5-9-33-8-4-7-32/h12-16,22-23,29-30,33-34,38H,4-11,17-18,32H2,1-3H3,(H,35,37)/t22-,23-,29?,30+/m0/s1
• InChIKey: OOOXNDBPCVUQGX-YHUSTYTGSA-N
• XLogP: 1.83
• TPSA: 162.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide?

The IUPAC name of 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide (CID 89101771) is 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide.

What is the SMILES notation for 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide?

The canonical SMILES for 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide is COC[C@@H]1[C@H](NC(=O)CCNCCCNCCCN)c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)[C@H]1C=O)OCO3.

What is the InChIKey of 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide?

The InChIKey is OOOXNDBPCVUQGX-YHUSTYTGSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-39-17-23-22(16-36)29(19-12-26(40-2)31(38)27(13-19)41-3)20-14-24-25(43-18-42-24)15-21(20)30(23)35-28(37)6-11-34-10-5-9-33-8-4-7-32/h12-16,22-23,29-30,33-34,38H,4-11,17-18,32H2,1-3H3,(H,35,37)/t22-,23-,29?,30+/m0/s1.

What are the key properties of 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide?

3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide has a molecular weight of 600.71 g/mol, XLogP of 1.83, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide is sourced from PubChem (CID 89101771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).