[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

C16H19N5O2 — CID 123475758

IUPAC[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
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=O)O)CC1
InChIInChI=1S/C16H19N5O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)21(9)11-4-2-10(3-5-11)20-16(22)23/h6-8,10-11,20H,2-5H2,1H3,(H,17,18)(H,22,23)
InChIKeyPTUVMLBZJJYZTL-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.97
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)cyclohexyl]carbamic acid

[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 (PubChem CID 123475758) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 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)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[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
PubChem CID123475758
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[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
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=O)O)CC1
InChIInChI=1S/C16H19N5O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)21(9)11-4-2-10(3-5-11)20-16(22)23/h6-8,10-11,20H,2-5H2,1H3,(H,17,18)(H,22,23)
InChIKeyPTUVMLBZJJYZTL-UHFFFAOYSA-N
XLogP2.97
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[(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-(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
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
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-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
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
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407
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-[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
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610
(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

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)cyclohexyl]carbamic 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)cyclohexyl]carbamic acid (CID 123475758) is [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.
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)cyclohexyl]carbamic 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)cyclohexyl]carbamic acid is Cc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=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)cyclohexyl]carbamic acid?
The InChIKey is PTUVMLBZJJYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9-19-13-8-18-15-12(6-7-17-15)14(13)21(9)11-4-2-10(3-5-11)20-16(22)23/h6-8,10-11,20H,2-5H2,1H3,(H,17,18)(H,22,23).
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)cyclohexyl]carbamic acid?
[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 has a molecular weight of 313.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 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)cyclohexyl]carbamic acid is sourced from PubChem (CID 123475758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).