9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide

C36H54N2O7 — CID 163449197

IUPAC9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide
SMILESCOCCOC(C)CNC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC(C)(C)OCCC(C)(C)OC)cc1C2CO
InChIInChI=1S/C36H54N2O7/c1-25(44-21-20-42-6)23-38-34(41)29-12-9-11-27-31(24-39)30-22-26(14-15-28(30)33(27)29)10-8-13-32(40)37-18-16-36(4,5)45-19-17-35(2,3)43-7/h9,11-12,14-15,22,25,31,39H,8,10,13,16-21,23-24H2,1-7H3,(H,37,40)(H,38,41)
InChIKeyBFDSGOBGCIUMOF-UHFFFAOYSA-N
MW626.84 g/mol
LogP5.01
Rot. Bonds20

About 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide

9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide (PubChem CID 163449197) has the molecular formula C36H54N2O7 and a molecular weight of 626.84 g/mol. Its IUPAC name is 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide.

Molecular Properties

Compound Name9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide
PubChem CID163449197
Molecular FormulaC36H54N2O7
Molecular Weight626.84 g/mol
Exact Mass626.39
IUPAC Name9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide
SMILESCOCCOC(C)CNC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC(C)(C)OCCC(C)(C)OC)cc1C2CO
InChIInChI=1S/C36H54N2O7/c1-25(44-21-20-42-6)23-38-34(41)29-12-9-11-27-31(24-39)30-22-26(14-15-28(30)33(27)29)10-8-13-32(40)37-18-16-36(4,5)45-19-17-35(2,3)43-7/h9,11-12,14-15,22,25,31,39H,8,10,13,16-21,23-24H2,1-7H3,(H,37,40)(H,38,41)
InChIKeyBFDSGOBGCIUMOF-UHFFFAOYSA-N
XLogP5.01
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691692
(2,5-dioxopyrrolidin-1-yl) [5-[4-(4-hydroxybutan-2-yloxy)butanoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 157273937
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 58776041
(2,5-dioxopyrrolidin-1-yl) [5-[2-(4-hydroxybutoxy)ethylcarbamoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 58856633
[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
CID 159351651
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 122675799
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide
CID 90864886

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide?
The IUPAC name of 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide (CID 163449197) is 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide.
What is the SMILES notation for 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide?
The canonical SMILES for 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide is COCCOC(C)CNC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC(C)(C)OCCC(C)(C)OC)cc1C2CO.
What is the InChIKey of 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide?
The InChIKey is BFDSGOBGCIUMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O7/c1-25(44-21-20-42-6)23-38-34(41)29-12-9-11-27-31(24-39)30-22-26(14-15-28(30)33(27)29)10-8-13-32(40)37-18-16-36(4,5)45-19-17-35(2,3)43-7/h9,11-12,14-15,22,25,31,39H,8,10,13,16-21,23-24H2,1-7H3,(H,37,40)(H,38,41).
What are the key properties of 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide?
9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide has a molecular weight of 626.84 g/mol, XLogP of 5.01, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide is sourced from PubChem (CID 163449197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).