chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate

C30H45Cl2IN4O5 — CID 160752070

IUPACchloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
SMILESC.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)OC.ClCI
InChIInChI=1S/C14H19ClN2O2.C14H20N2O3.CH2ClI.CH4/c1-2-3-4-7-12(13(18)9-15)17-14(19)11-6-5-8-16-10-11;1-3-4-5-8-12(14(18)19-2)16-13(17)11-7-6-9-15-10-11;2-1-3;/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,17,19);6-7,9-10,12H,3-5,8H2,1-2H3,(H,16,17);1H2;1H4/t2*12-;;/m00../s1
InChIKeyRWYOVPHYKLXASP-XOCLESOZSA-N
MW739.52 g/mol
LogP6.76
Rot. Bonds15

About chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate

chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate (PubChem CID 160752070) has the molecular formula C30H45Cl2IN4O5 and a molecular weight of 739.52 g/mol. Its IUPAC name is chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate.

Molecular Properties

Compound Namechloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
PubChem CID160752070
Molecular FormulaC30H45Cl2IN4O5
Molecular Weight739.52 g/mol
Exact Mass738.18
IUPAC Namechloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
SMILESC.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)OC.ClCI
InChIInChI=1S/C14H19ClN2O2.C14H20N2O3.CH2ClI.CH4/c1-2-3-4-7-12(13(18)9-15)17-14(19)11-6-5-8-16-10-11;1-3-4-5-8-12(14(18)19-2)16-13(17)11-7-6-9-15-10-11;2-1-3;/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,17,19);6-7,9-10,12H,3-5,8H2,1-2H3,(H,16,17);1H2;1H4/t2*12-;;/m00../s1
InChIKeyRWYOVPHYKLXASP-XOCLESOZSA-N
XLogP6.76
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.52
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
CID 159497647
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
N-[7-amino-1-[(2Z,4E)-2,4-difluorohexa-2,4-dien-3-yl]oxy-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 142307575
N-octadecylpyridine-3-carboxamide
CID 3547337

Frequently Asked Questions

What is the IUPAC name of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate?
The IUPAC name of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate (CID 160752070) is chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate.
What is the SMILES notation for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate?
The canonical SMILES for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate is C.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1cccnc1)C(=O)OC.ClCI.
What is the InChIKey of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate?
The InChIKey is RWYOVPHYKLXASP-XOCLESOZSA-N. The full InChI is InChI=1S/C14H19ClN2O2.C14H20N2O3.CH2ClI.CH4/c1-2-3-4-7-12(13(18)9-15)17-14(19)11-6-5-8-16-10-11;1-3-4-5-8-12(14(18)19-2)16-13(17)11-7-6-9-15-10-11;2-1-3;/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,17,19);6-7,9-10,12H,3-5,8H2,1-2H3,(H,16,17);1H2;1H4/t2*12-;;/m00../s1.
What are the key properties of chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate?
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate has a molecular weight of 739.52 g/mol, XLogP of 6.76, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate is sourced from PubChem (CID 160752070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).