N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride

C44H58Cl2N10O5 — CID 163656639

IUPACN-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride
SMILESCN(C(=O)C1CCC1)[C@H]1CCN(C(=O)c2ccc(NCc3cccnc3)nc2)C1.CN(C(=O)C1CCC1)[C@H]1CCNC1.Cl.Cl.O=C(O)c1ccc(NCc2cccnc2)nc1
InChIInChI=1S/C22H27N5O2.C12H11N3O2.C10H18N2O.2ClH/c1-26(21(28)17-5-2-6-17)19-9-11-27(15-19)22(29)18-7-8-20(25-14-18)24-13-16-4-3-10-23-12-16;16-12(17)10-3-4-11(15-8-10)14-7-9-2-1-5-13-6-9;1-12(9-5-6-11-7-9)10(13)8-3-2-4-8;;/h3-4,7-8,10,12,14,17,19H,2,5-6,9,11,13,15H2,1H3,(H,24,25);1-6,8H,7H2,(H,14,15)(H,16,17);8-9,11H,2-7H2,1H3;2*1H/t19-;;9-;;/m0.0../s1
InChIKeyDCTBTCAFWQEZSL-ZMTHYUBSSA-N
MW877.92 g/mol
LogP5.80
Rot. Bonds12

About N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride

N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 163656639) has the molecular formula C44H58Cl2N10O5 and a molecular weight of 877.92 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID163656639
Molecular FormulaC44H58Cl2N10O5
Molecular Weight877.92 g/mol
Exact Mass876.40
IUPAC NameN-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride
SMILESCN(C(=O)C1CCC1)[C@H]1CCN(C(=O)c2ccc(NCc3cccnc3)nc2)C1.CN(C(=O)C1CCC1)[C@H]1CCNC1.Cl.Cl.O=C(O)c1ccc(NCc2cccnc2)nc1
InChIInChI=1S/C22H27N5O2.C12H11N3O2.C10H18N2O.2ClH/c1-26(21(28)17-5-2-6-17)19-9-11-27(15-19)22(29)18-7-8-20(25-14-18)24-13-16-4-3-10-23-12-16;16-12(17)10-3-4-11(15-8-10)14-7-9-2-1-5-13-6-9;1-12(9-5-6-11-7-9)10(13)8-3-2-4-8;;/h3-4,7-8,10,12,14,17,19H,2,5-6,9,11,13,15H2,1H3,(H,24,25);1-6,8H,7H2,(H,14,15)(H,16,17);8-9,11H,2-7H2,1H3;2*1H/t19-;;9-;;/m0.0../s1
InChIKeyDCTBTCAFWQEZSL-ZMTHYUBSSA-N
XLogP5.80
TPSA185.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.92
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141127947
2-[[3-[3-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
CID 178071493
6-[4-[[(3R)-1-methylpyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 59785816
Tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride
CID 67807384
2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 71223865
2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]pyrrolidin-1-yl]-4,5-di(propan-2-yl)pyridine-3-carboxylic acid
CID 71223866
2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 87376975
6-[4-[1-[(1-Methylpyrrolidin-3-yl)amino]ethenylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 89088097
6-[4-[5-[2-Methylpropyl(phenyl)carbamoyl]-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 91392726
ethane;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 144030851
2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane
CID 144871969
cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide;6-imidazol-1-ylpyridine-3-carboxylic acid;hydrochloride
CID 157459181

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride (CID 163656639) is N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride is CN(C(=O)C1CCC1)[C@H]1CCN(C(=O)c2ccc(NCc3cccnc3)nc2)C1.CN(C(=O)C1CCC1)[C@H]1CCNC1.Cl.Cl.O=C(O)c1ccc(NCc2cccnc2)nc1.
What is the InChIKey of N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is DCTBTCAFWQEZSL-ZMTHYUBSSA-N. The full InChI is InChI=1S/C22H27N5O2.C12H11N3O2.C10H18N2O.2ClH/c1-26(21(28)17-5-2-6-17)19-9-11-27(15-19)22(29)18-7-8-20(25-14-18)24-13-16-4-3-10-23-12-16;16-12(17)10-3-4-11(15-8-10)14-7-9-2-1-5-13-6-9;1-12(9-5-6-11-7-9)10(13)8-3-2-4-8;;/h3-4,7-8,10,12,14,17,19H,2,5-6,9,11,13,15H2,1H3,(H,24,25);1-6,8H,7H2,(H,14,15)(H,16,17);8-9,11H,2-7H2,1H3;2*1H/t19-;;9-;;/m0.0../s1.
What are the key properties of N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride?
N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 877.92 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-[6-(pyridin-3-ylmethylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide;N-methyl-N-[(3S)-pyrrolidin-3-yl]cyclobutanecarboxamide;6-(pyridin-3-ylmethylamino)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 163656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).