9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate

C29H32N2O6 — CID 71171472

IUPAC9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
SMILESCOc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H32N2O6/c1-34-26-15-19(36-14-8-7-13-28(30)32)16-27(35-2)24(26)17-31-29(33)37-18-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,15-16,25H,7-8,13-14,17-18H2,1-2H3,(H2,30,32)(H,31,33)
InChIKeySDFZWAOAZYGSMX-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.78
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate (PubChem CID 71171472) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
PubChem CID71171472
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
SMILESCOc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H32N2O6/c1-34-26-15-19(36-14-8-7-13-28(30)32)16-27(35-2)24(26)17-31-29(33)37-18-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,15-16,25H,7-8,13-14,17-18H2,1-2H3,(H2,30,32)(H,31,33)
InChIKeySDFZWAOAZYGSMX-UHFFFAOYSA-N
XLogP4.78
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 91369201
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
CID 22942067
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
9H-fluoren-9-ylmethyl N-[5-(4-acetylphenoxy)pentyl]carbamate
CID 90136782
9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 59704031
9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 59622768
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-2,3-dihydroxypropyl]carbamate
CID 170835379

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate (CID 71171472) is 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate is COc1cc(OCCCCC(N)=O)cc(OC)c1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate?
The InChIKey is SDFZWAOAZYGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-34-26-15-19(36-14-8-7-13-28(30)32)16-27(35-2)24(26)17-31-29(33)37-18-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-12,15-16,25H,7-8,13-14,17-18H2,1-2H3,(H2,30,32)(H,31,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate has a molecular weight of 504.58 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate is sourced from PubChem (CID 71171472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).