N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide

C26H38IN5O2 — CID 89085463

IUPACN-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(I)n1
InChIInChI=1S/C26H38IN5O2/c1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t19-,21-,26+/m0/s1
InChIKeyKMIZALGNZUBBPI-HEKZAOSPSA-N
MW579.53 g/mol
LogP4.56
Rot. Bonds7

About N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide

N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide (PubChem CID 89085463) has the molecular formula C26H38IN5O2 and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide
PubChem CID89085463
Molecular FormulaC26H38IN5O2
Molecular Weight579.53 g/mol
Exact Mass579.21
IUPAC NameN-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(I)n1
InChIInChI=1S/C26H38IN5O2/c1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t19-,21-,26+/m0/s1
InChIKeyKMIZALGNZUBBPI-HEKZAOSPSA-N
XLogP4.56
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide (CID 89085463) is N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)N[C@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)cc(I)n1.
What is the InChIKey of N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide?
The InChIKey is KMIZALGNZUBBPI-HEKZAOSPSA-N. The full InChI is InChI=1S/C26H38IN5O2/c1-17-13-20(15-22(27)29-17)23(33)30-21-10-6-9-19(14-21)16-26(24(34)32(2)25(28)31-26)12-11-18-7-4-3-5-8-18/h13,15,18-19,21H,3-12,14,16H2,1-2H3,(H2,28,31)(H,30,33)/t19-,21-,26+/m0/s1.
What are the key properties of N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide?
N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide has a molecular weight of 579.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-iodo-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 89085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).