6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate

C46H42N4O8 — CID 91007010

IUPAC6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)c1ccc(CN)nc1.O=C(NCc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18N2O4.C16H14O2.C8H10N2O2/c25-21(26)14-9-10-15(23-11-14)12-24-22(27)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-11,20H,12-13H2,(H,24,27)(H,25,26);2-9,16H,10H2,1H3;2-3,5H,4,9H2,1H3
InChIKeyADGRHWTWFIFXHH-UHFFFAOYSA-N
MW778.86 g/mol
LogP7.51
Rot. Bonds9

About 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate

6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate (PubChem CID 91007010) has the molecular formula C46H42N4O8 and a molecular weight of 778.86 g/mol. Its IUPAC name is 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate
PubChem CID91007010
Molecular FormulaC46H42N4O8
Molecular Weight778.86 g/mol
Exact Mass778.30
IUPAC Name6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate
SMILESCC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)c1ccc(CN)nc1.O=C(NCc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H18N2O4.C16H14O2.C8H10N2O2/c25-21(26)14-9-10-15(23-11-14)12-24-22(27)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-11,20H,12-13H2,(H,24,27)(H,25,26);2-9,16H,10H2,1H3;2-3,5H,4,9H2,1H3
InChIKeyADGRHWTWFIFXHH-UHFFFAOYSA-N
XLogP7.51
TPSA180.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

6-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 44571625
6-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)pyridine-3-carboxylic acid
CID 20775022
2-((((9H-fluoren-9-ylmethoxy)carbonyl)amino)methyl)pyridine-4-carboxylic acid
CID 86769161
6-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)-2-methylpyridine-3-carboxylic acid
CID 132345799
6-{[(9H-fluoren-9-yl)methoxy]carbonyl}-5H,6H,7H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 137944789
2-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)pyridine-3-carboxylic acid
CID 138007114
Ethyl 5-carbamoyl-2-(2-cyclohexylethyl)-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999909
6-[[[3-[2-[[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]pyridine-3-carboxylic acid
CID 57949872
methyl 6-[[[3-[2-[[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-[(E)-1-isocyanoprop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]pyridine-3-carboxylate
CID 57950040
6-[[2-Methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid
CID 69444942
6-[[2-Methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid
CID 69445323
[5-[(5-Carbamoyl-2-pyridinyl)methoxymethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446135

Frequently Asked Questions

What is the IUPAC name of 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate?
The IUPAC name of 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate (CID 91007010) is 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate.
What is the SMILES notation for 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate?
The canonical SMILES for 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate is CC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)c1ccc(CN)nc1.O=C(NCc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate?
The InChIKey is ADGRHWTWFIFXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4.C16H14O2.C8H10N2O2/c25-21(26)14-9-10-15(23-11-14)12-24-22(27)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-12-8(11)6-2-3-7(4-9)10-5-6/h1-11,20H,12-13H2,(H,24,27)(H,25,26);2-9,16H,10H2,1H3;2-3,5H,4,9H2,1H3.
What are the key properties of 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate?
6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate has a molecular weight of 778.86 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyridine-3-carboxylic acid;9H-fluoren-9-ylmethyl acetate;methyl 6-(aminomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 91007010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).