4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

C27H30N4O2 — CID 118274094

IUPAC4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C27H30N4O2/c1-30-16-22-24-21(20-4-2-3-5-23(20)30)10-13-28-26(24)29-25(22)17-11-14-31(15-12-17)19-8-6-18(7-9-19)27(32)33/h2-5,10-11,13,18-19H,6-9,12,14-16H2,1H3,(H,28,29)(H,32,33)
InChIKeyHKHSLKKZKCVNJT-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.91
Rot. Bonds3

About 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118274094) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118274094
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C27H30N4O2/c1-30-16-22-24-21(20-4-2-3-5-23(20)30)10-13-28-26(24)29-25(22)17-11-14-31(15-12-17)19-8-6-18(7-9-19)27(32)33/h2-5,10-11,13,18-19H,6-9,12,14-16H2,1H3,(H,28,29)(H,32,33)
InChIKeyHKHSLKKZKCVNJT-UHFFFAOYSA-N
XLogP4.91
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (CID 118274094) is 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is CN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21.
What is the InChIKey of 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HKHSLKKZKCVNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-30-16-22-24-21(20-4-2-3-5-23(20)30)10-13-28-26(24)29-25(22)17-11-14-31(15-12-17)19-8-6-18(7-9-19)27(32)33/h2-5,10-11,13,18-19H,6-9,12,14-16H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118274094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).