4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid

C34H35NO6 — CID 153311798

IUPAC4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid
SMILESCCCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCCC)cc1CC4)C(=O)N(CCCC(=O)O)C3=O
InChIInChI=1S/C34H35NO6/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37/h9-10,13-14,18-19H,3-8,11-12,15-17H2,1-2H3,(H,36,37)
InChIKeyNITKCPXVNOHNLN-UHFFFAOYSA-N
MW553.66 g/mol
LogP6.26
Rot. Bonds10

About 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid

4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid (PubChem CID 153311798) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid.

Molecular Properties

Compound Name4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid
PubChem CID153311798
Molecular FormulaC34H35NO6
Molecular Weight553.66 g/mol
Exact Mass553.25
IUPAC Name4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid
SMILESCCCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCCC)cc1CC4)C(=O)N(CCCC(=O)O)C3=O
InChIInChI=1S/C34H35NO6/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37/h9-10,13-14,18-19H,3-8,11-12,15-17H2,1-2H3,(H,36,37)
InChIKeyNITKCPXVNOHNLN-UHFFFAOYSA-N
XLogP6.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid with MolForge

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Related Compounds

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CID 448384
(2E)-2-[[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalen-2-yl]methylidene]butanoic acid
CID 10839343
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
Gsk-835726
CID 76956202
6-[3-[[(4-Naphthalen-2-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70682060
6-[3-[[[4-(3-Acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70694667
(R)-4-(6-Methoxy-1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 10326273
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 10503860
3-[4-[4-[4-[3-(3,3-Dimethylpiperidin-1-yl)propoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid
CID 16202149
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
3'-((2-Cyclopentyl-1-oxoisoindolin-5-yloxy)methyl)-6-methoxybiphenyl-3-carboxylic acid
CID 66799669

Frequently Asked Questions

What is the IUPAC name of 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid?
The IUPAC name of 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid (CID 153311798) is 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid.
What is the SMILES notation for 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid?
The canonical SMILES for 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid is CCCOc1ccc2c(c1)CCc1c3c(c4c(c1-2)-c1ccc(OCCC)cc1CC4)C(=O)N(CCCC(=O)O)C3=O.
What is the InChIKey of 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid?
The InChIKey is NITKCPXVNOHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO6/c1-3-16-40-22-9-13-24-20(18-22)7-11-26-29(24)30-25-14-10-23(41-17-4-2)19-21(25)8-12-27(30)32-31(26)33(38)35(34(32)39)15-5-6-28(36)37/h9-10,13-14,18-19H,3-8,11-12,15-17H2,1-2H3,(H,36,37).
What are the key properties of 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid?
4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,15-dioxo-6,22-dipropoxy-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaen-14-yl)butanoic acid is sourced from PubChem (CID 153311798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).