ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid

C63H61N15O10 — CID 158839935

IUPACethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid
SMILESCCOC(=O)c1cccc(N=C=O)c1.CCOC(=O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1.COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1
InChIInChI=1S/C19H19N5O3.C17H15N5O3.C17H18N4O.C10H9NO3/c1-2-27-18(25)12-4-3-5-14(8-12)22-19(26)24-7-6-15-13(11-24)9-20-17-16(15)10-21-23-17;23-16(24)10-2-1-3-12(6-10)20-17(25)22-5-4-13-11(9-22)7-18-15-14(13)8-19-21-15;1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,26)(H,20,21,23);1-3,6-8H,4-5,9H2,(H,20,25)(H,23,24)(H,18,19,21);2-5,9-10,18H,6-8,11H2,1H3;3-6H,2H2,1H3
InChIKeyIYCMRRVOSHGVMZ-UHFFFAOYSA-N
MW1188.28 g/mol
LogP8.94
Rot. Bonds11

About ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid

ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid (PubChem CID 158839935) has the molecular formula C63H61N15O10 and a molecular weight of 1188.28 g/mol. Its IUPAC name is ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid.

Molecular Properties

Compound Nameethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid
PubChem CID158839935
Molecular FormulaC63H61N15O10
Molecular Weight1188.28 g/mol
Exact Mass1187.47
IUPAC Nameethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid
SMILESCCOC(=O)c1cccc(N=C=O)c1.CCOC(=O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1.COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1
InChIInChI=1S/C19H19N5O3.C17H15N5O3.C17H18N4O.C10H9NO3/c1-2-27-18(25)12-4-3-5-14(8-12)22-19(26)24-7-6-15-13(11-24)9-20-17-16(15)10-21-23-17;23-16(24)10-2-1-3-12(6-10)20-17(25)22-5-4-13-11(9-22)7-18-15-14(13)8-19-21-15;1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,26)(H,20,21,23);1-3,6-8H,4-5,9H2,(H,20,25)(H,23,24)(H,18,19,21);2-5,9-10,18H,6-8,11H2,1H3;3-6H,2H2,1H3
InChIKeyIYCMRRVOSHGVMZ-UHFFFAOYSA-N
XLogP8.94
TPSA319.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.28
LogP ≤ 58.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-N-phenyl-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490566
4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate
CID 158557427
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)methanone
CID 46836770
N-[3-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490412
N-[3-[[(3R)-4-hydroxy-3-methylbutyl]carbamoyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490831
N-[3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490660
3,7-bis[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490448
1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
CID 159106714
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490771
N-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490462
7-(benzenesulfonyl)-3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 59490619
2-(3-nitrophenyl)-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 160719627

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid?
The IUPAC name of ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid (CID 158839935) is ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid.
What is the SMILES notation for ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid?
The canonical SMILES for ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid is CCOC(=O)c1cccc(N=C=O)c1.CCOC(=O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1.COc1ccc(Cn2ncc3c4c(cnc32)CNCC4)cc1.O=C(O)c1cccc(NC(=O)N2CCc3c(cnc4[nH]ncc34)C2)c1.
What is the InChIKey of ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid?
The InChIKey is IYCMRRVOSHGVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3.C17H15N5O3.C17H18N4O.C10H9NO3/c1-2-27-18(25)12-4-3-5-14(8-12)22-19(26)24-7-6-15-13(11-24)9-20-17-16(15)10-21-23-17;23-16(24)10-2-1-3-12(6-10)20-17(25)22-5-4-13-11(9-22)7-18-15-14(13)8-19-21-15;1-22-14-4-2-12(3-5-14)11-21-17-16(10-20-21)15-6-7-18-8-13(15)9-19-17;1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,26)(H,20,21,23);1-3,6-8H,4-5,9H2,(H,20,25)(H,23,24)(H,18,19,21);2-5,9-10,18H,6-8,11H2,1H3;3-6H,2H2,1H3.
What are the key properties of ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid?
ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid has a molecular weight of 1188.28 g/mol, XLogP of 8.94, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanatobenzoate;ethyl 3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoate;3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine;3-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carbonylamino)benzoic acid is sourced from PubChem (CID 158839935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).