deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine

C31H42N7O4+ — CID 159839140

IUPACdeuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@@H]1N.O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1.O=C(O)C1=CC=C[C+]=N1.[2H]C
InChIInChI=1S/C18H20N4O2.C6H14N2.C6H3NO2.CH4/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16;7-5-3-1-2-4-6(5)8;8-6(9)5-3-1-2-4-7-5;/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24);5-6H,1-4,7-8H2;1-3H;1H4/p+1/t13-,14-;5-,6-;;/m00../s1/i;;;1D
InChIKeyNOLQQRPGIJZJJN-CFWLWZSYSA-O
MW577.73 g/mol
LogP3.27
Rot. Bonds5

About deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine

deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine (PubChem CID 159839140) has the molecular formula C31H42N7O4+ and a molecular weight of 577.73 g/mol. Its IUPAC name is deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Namedeuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine
PubChem CID159839140
Molecular FormulaC31H42N7O4+
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Namedeuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine
SMILESN[C@H]1CCCC[C@@H]1N.O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1.O=C(O)C1=CC=C[C+]=N1.[2H]C
InChIInChI=1S/C18H20N4O2.C6H14N2.C6H3NO2.CH4/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16;7-5-3-1-2-4-6(5)8;8-6(9)5-3-1-2-4-7-5;/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24);5-6H,1-4,7-8H2;1-3H;1H4/p+1/t13-,14-;5-,6-;;/m00../s1/i;;;1D
InChIKeyNOLQQRPGIJZJJN-CFWLWZSYSA-O
XLogP3.27
TPSA185.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine with MolForge

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Related Compounds

Chromium(III) picolinate
CID 151932
Chromium picolinate monohydrate
CID 22833491
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
Ferric picolinate
CID 11247217
5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 145969124
tris(picolinato)manganese(II)
CID 163710
Chromium-picolinate
CID 625469
6-(6-Pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylic acid
CID 90938789
Vanadium picolinate
CID 129717522
Picolinate nitrogen
CID 129730941
Iridium(III) picolinate
CID 129737356
Chromium;tris(pyridine-2-carboxylic acid);hydrate
CID 129865579

Frequently Asked Questions

What is the IUPAC name of deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine?
The IUPAC name of deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine (CID 159839140) is deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine.
What is the SMILES notation for deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine?
The canonical SMILES for deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine is N[C@H]1CCCC[C@@H]1N.O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1.O=C(O)C1=CC=C[C+]=N1.[2H]C.
What is the InChIKey of deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine?
The InChIKey is NOLQQRPGIJZJJN-CFWLWZSYSA-O. The full InChI is InChI=1S/C18H20N4O2.C6H14N2.C6H3NO2.CH4/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16;7-5-3-1-2-4-6(5)8;8-6(9)5-3-1-2-4-7-5;/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24);5-6H,1-4,7-8H2;1-3H;1H4/p+1/t13-,14-;5-,6-;;/m00../s1/i;;;1D.
What are the key properties of deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine?
deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine has a molecular weight of 577.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine is sourced from PubChem (CID 159839140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).