4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid

C16H18N4O2 — CID 58394983

IUPAC4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)20(9)11-4-2-10(3-5-11)16(21)22/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,21,22)
InChIKeyLJNQJHMZMDTSLW-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.04
Rot. Bonds2

About 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid

4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 58394983) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
PubChem CID58394983
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18N4O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)20(9)11-4-2-10(3-5-11)16(21)22/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,21,22)
InChIKeyLJNQJHMZMDTSLW-UHFFFAOYSA-N
XLogP3.04
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
4-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395338
4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
CID 67343208
N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 157188650
N-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 67323755

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid (CID 58394983) is 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid is Cc1nc2cnc3[nH]ccc3c2n1C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is LJNQJHMZMDTSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)20(9)11-4-2-10(3-5-11)16(21)22/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid?
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 298.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58394983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).