N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

C27H35N5O4 — CID 42610739

IUPACN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3C[C@](C)(CO)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O4/c1-25(2)9-7-17(8-10-25)22-21(32-24(35)23-29-14-19(13-28)30-23)6-5-20(31-22)18-11-26(3,15-33)36-27(4,12-18)16-34/h5-7,14,18,33-34H,8-12,15-16H2,1-4H3,(H,29,30)(H,32,35)/t18?,26-,27+
InChIKeyNTLVDAAELKUKKE-YZNDILABSA-N
MW493.61 g/mol
LogP3.92
Rot. Bonds6

About N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide

N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 42610739) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID42610739
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC NameN-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3C[C@](C)(CO)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O4/c1-25(2)9-7-17(8-10-25)22-21(32-24(35)23-29-14-19(13-28)30-23)6-5-20(31-22)18-11-26(3,15-33)36-27(4,12-18)16-34/h5-7,14,18,33-34H,8-12,15-16H2,1-4H3,(H,29,30)(H,32,35)/t18?,26-,27+
InChIKeyNTLVDAAELKUKKE-YZNDILABSA-N
XLogP3.92
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

Edicotinib
CID 25230468
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxymethyl-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 24874731
N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 57666541
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
5-cyano-N-[4-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 57666550
N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 57666560
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 57666566
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-6-(4-hydroxy-tetrahydro-pyran-4-yl)-pyridin-3-yl]-amide
CID 24874774
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 24874775
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide
CID 24875125
N-[4-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610669
5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 42610735

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide (CID 42610739) is N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3C[C@](C)(CO)O[C@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is NTLVDAAELKUKKE-YZNDILABSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-25(2)9-7-17(8-10-25)22-21(32-24(35)23-29-14-19(13-28)30-23)6-5-20(31-22)18-11-26(3,15-33)36-27(4,12-18)16-34/h5-7,14,18,33-34H,8-12,15-16H2,1-4H3,(H,29,30)(H,32,35)/t18?,26-,27+.
What are the key properties of N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 42610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).