2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

C24H37N5O6 — CID 88869664

IUPAC2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H37N5O6/c30-20-35-19-28-10-2-8-25-11-12-27(18-24(31)32)9-1-7-26(13-14-28)17-22(16-25)15-21-3-5-23(6-4-21)29(33)34/h3-6,20,22H,1-2,7-19H2,(H,31,32)
InChIKeyJPAMODWRHRLRJA-UHFFFAOYSA-N
MW491.59 g/mol
LogP0.98
Rot. Bonds8

About 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid

2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (PubChem CID 88869664) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
PubChem CID88869664
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC Name2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
SMILESO=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H37N5O6/c30-20-35-19-28-10-2-8-25-11-12-27(18-24(31)32)9-1-7-26(13-14-28)17-22(16-25)15-21-3-5-23(6-4-21)29(33)34/h3-6,20,22H,1-2,7-19H2,(H,31,32)
InChIKeyJPAMODWRHRLRJA-UHFFFAOYSA-N
XLogP0.98
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655
2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 118175497
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)
CID 159063805
2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59622857
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[4,7-bis(carboxymethyl)-6-[2-(4-nitrophenyl)ethylamino]-6-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 139614493
2-[4-(carboxylatomethyl)-7-(carboxymethyl)-10-[2-[cyclopentyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 159622087
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464

Frequently Asked Questions

What is the IUPAC name of 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The IUPAC name of 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid (CID 88869664) is 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The canonical SMILES for 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is O=COCN1CCCN2CCN(CC(=O)O)CCCN(CC1)CC(Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
The InChIKey is JPAMODWRHRLRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6/c30-20-35-19-28-10-2-8-25-11-12-27(18-24(31)32)9-1-7-26(13-14-28)17-22(16-25)15-21-3-5-23(6-4-21)29(33)34/h3-6,20,22H,1-2,7-19H2,(H,31,32).
What are the key properties of 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid?
2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid has a molecular weight of 491.59 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid is sourced from PubChem (CID 88869664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).