1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one

C35H46N4O6 — CID 162825134

About 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one

1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 162825134) has the molecular formula C35H46N4O6 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 162825134
• Molecular Formula: C35H46N4O6
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.34
• IUPAC Name: 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
• SMILES: CCCC(O)CC(O)CC(=O)CCc1cc(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c(O)cc1O
• InChI: InChI=1S/C35H46N4O6/c1-2-6-25(40)15-27(42)16-26(41)10-9-22-14-33(32(44)17-31(22)43)45-21-39-19-28-29(18-38-30(28)20-39)35(11-3-4-12-35)24-8-5-7-23(13-24)34(36)37/h5,7-8,13-14,17-20,25,27,34,38,40,42-44H,2-4,6,9-12,15-16,21,36-37H2,1H3
• InChIKey: URHFFKRYEHPDEG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 179.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The IUPAC name of 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 162825134) is 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one.

What is the SMILES notation for 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The canonical SMILES for 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1cc(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c(O)cc1O.

What is the InChIKey of 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The InChIKey is URHFFKRYEHPDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-2-6-25(40)15-27(42)16-26(41)10-9-22-14-33(32(44)17-31(22)43)45-21-39-19-28-29(18-38-30(28)20-39)35(11-3-4-12-35)24-8-5-7-23(13-24)34(36)37/h5,7-8,13-14,17-20,25,27,34,38,40,42-44H,2-4,6,9-12,15-16,21,36-37H2,1H3.

What are the key properties of 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 618.77 g/mol, XLogP of 5.00, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162825134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).