1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

C36H51N4O4+ — CID 163126759

IUPAC1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
SMILESCCCCCC(O)C(CCCCC)C(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1
InChIInChI=1S/C36H50N4O4/c1-3-5-7-12-29(32(41)13-8-6-4-2)33(42)16-14-25-15-17-34(43)35(20-25)44-24-40-22-30-28(21-39-31(30)23-40)19-26-10-9-11-27(18-26)36(37)38/h9-11,15,17-18,20-21,23,29,32,36,41,43H,3-8,12-14,16,19,22,24,37-38H2,1-2H3/p+1
InChIKeyDPKAPXJCPUPHOK-UHFFFAOYSA-O
MW603.83 g/mol
LogP4.65
Rot. Bonds19

About 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (PubChem CID 163126759) has the molecular formula C36H51N4O4+ and a molecular weight of 603.83 g/mol. Its IUPAC name is 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.

Molecular Properties

Compound Name1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
PubChem CID163126759
Molecular FormulaC36H51N4O4+
Molecular Weight603.83 g/mol
Exact Mass603.39
IUPAC Name1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
SMILESCCCCCC(O)C(CCCCC)C(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1
InChIInChI=1S/C36H50N4O4/c1-3-5-7-12-29(32(41)13-8-6-4-2)33(42)16-14-25-15-17-34(43)35(20-25)44-24-40-22-30-28(21-39-31(30)23-40)19-26-10-9-11-27(18-26)36(37)38/h9-11,15,17-18,20-21,23,29,32,36,41,43H,3-8,12-14,16,19,22,24,37-38H2,1-2H3/p+1
InChIKeyDPKAPXJCPUPHOK-UHFFFAOYSA-O
XLogP4.65
TPSA135.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.83
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163138467
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163152589
(4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 163158173
(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163151495
1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163143484
(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
CID 163182042
(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 163120276
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
(5R,7S)-1-[3-[[3-[1-[3-[(R)-amino-(2-phenylethylamino)methyl]phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163181095
1-[21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-27-aza-1-azoniahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 163118108
ethane;4-(4-hydroxyphenyl)butan-2-one;N-methyl-1-(3-nonan-4-ylphenyl)methanamine
CID 144853439

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?
The IUPAC name of 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (CID 163126759) is 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.
What is the SMILES notation for 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?
The canonical SMILES for 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is CCCCCC(O)C(CCCCC)C(=O)CCc1ccc(O)c(OC[NH+]2C=C3N=CC(Cc4cccc(C(N)N)c4)=C3C2)c1.
What is the InChIKey of 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?
The InChIKey is DPKAPXJCPUPHOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50N4O4/c1-3-5-7-12-29(32(41)13-8-6-4-2)33(42)16-14-25-15-17-34(43)35(20-25)44-24-40-22-30-28(21-39-31(30)23-40)19-26-10-9-11-27(18-26)36(37)38/h9-11,15,17-18,20-21,23,29,32,36,41,43H,3-8,12-14,16,19,22,24,37-38H2,1-2H3/p+1.
What are the key properties of 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?
1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one has a molecular weight of 603.83 g/mol, XLogP of 4.65, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163126759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).