tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate

C30H36N8O13 — CID 139164240

IUPACtris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate
SMILESCOC(=O)c1ccc(C(=O)NCC[NH+](CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C30H33N7O9.NO3.H2O/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3;2-1(3)4;/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40);;1H2/q;-1;/p+1
InChIKeyRCWIYDPVNQISMX-UHFFFAOYSA-O
MW716.66 g/mol
LogP-2.36
Rot. Bonds15

About tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate

tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate (PubChem CID 139164240) has the molecular formula C30H36N8O13 and a molecular weight of 716.66 g/mol. Its IUPAC name is tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate.

Molecular Properties

Compound Nametris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate
PubChem CID139164240
Molecular FormulaC30H36N8O13
Molecular Weight716.66 g/mol
Exact Mass716.24
IUPAC Nametris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate
SMILESCOC(=O)c1ccc(C(=O)NCC[NH+](CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C30H33N7O9.NO3.H2O/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3;2-1(3)4;/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40);;1H2/q;-1;/p+1
InChIKeyRCWIYDPVNQISMX-UHFFFAOYSA-O
XLogP-2.36
TPSA307.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.66
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
Methyl 6-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}carbonyl)nicotinate
CID 23723262
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Methyl 6-(cyclopropylcarbamoyl)pyridine-3-carboxylate
CID 32676578
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Methyl 6-[[[2-(2-cyclohexylethylamino)-2-oxoethyl]-methylamino]methyl]pyridine-3-carboxylate
CID 125421892
Methyl 6-[(2,2,2-trifluoroethyl)carbamoyl]nicotinate
CID 59354914
Methyl 6-[(3,3,3-trifluoropropyl)carbamoyl]nicotinate
CID 59354919

Frequently Asked Questions

What is the IUPAC name of tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate?
The IUPAC name of tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate (CID 139164240) is tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate.
What is the SMILES notation for tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate?
The canonical SMILES for tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate is COC(=O)c1ccc(C(=O)NCC[NH+](CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1.O.O=[N+]([O-])[O-].
What is the InChIKey of tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate?
The InChIKey is RCWIYDPVNQISMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N7O9.NO3.H2O/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3;2-1(3)4;/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40);;1H2/q;-1;/p+1.
What are the key properties of tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate?
tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate has a molecular weight of 716.66 g/mol, XLogP of -2.36, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]azanium;nitrate;hydrate is sourced from PubChem (CID 139164240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).