9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one

C40H55N4O5+ — CID 163158406

About 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one

9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one (PubChem CID 163158406) has the molecular formula C40H55N4O5+ and a molecular weight of 671.90 g/mol. Its IUPAC name is 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one.

Molecular Properties

• Compound Name: 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one
• PubChem CID: 163158406
• Molecular Formula: C40H55N4O5+
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.42
• IUPAC Name: 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one
• SMILES: NC(N)c1cccc(C2(C3=CN=C4C[NH+](COc5cc(CCC(=O)CC(O)CC(O)CCC6CCCCC6)ccc5O)C=C34)CCCC2)c1
• InChI: InChI=1S/C40H54N4O5/c41-39(42)29-9-6-10-30(20-29)40(17-4-5-18-40)35-23-43-36-25-44(24-34(35)36)26-49-38-19-28(13-16-37(38)48)12-15-32(46)22-33(47)21-31(45)14-11-27-7-2-1-3-8-27/h6,9-10,13,16,19-20,23-24,27,31,33,39,45,47-48H,1-5,7-8,11-12,14-15,17-18,21-22,25-26,41-42H2/p+1
• InChIKey: QAXVERXJRREUDY-UHFFFAOYSA-O
• XLogP: 4.64
• TPSA: 155.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one?

The IUPAC name of 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one (CID 163158406) is 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one.

What is the SMILES notation for 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one?

The canonical SMILES for 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one is NC(N)c1cccc(C2(C3=CN=C4C[NH+](COc5cc(CCC(=O)CC(O)CC(O)CCC6CCCCC6)ccc5O)C=C34)CCCC2)c1.

What is the InChIKey of 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one?

The InChIKey is QAXVERXJRREUDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H54N4O5/c41-39(42)29-9-6-10-30(20-29)40(17-4-5-18-40)35-23-43-36-25-44(24-34(35)36)26-49-38-19-28(13-16-37(38)48)12-15-32(46)22-33(47)21-31(45)14-11-27-7-2-1-3-8-27/h6,9-10,13,16,19-20,23-24,27,31,33,39,45,47-48H,1-5,7-8,11-12,14-15,17-18,21-22,25-26,41-42H2/p+1.

What are the key properties of 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one?

9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one has a molecular weight of 671.90 g/mol, XLogP of 4.64, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexyl-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxynonan-3-one is sourced from PubChem (CID 163158406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).