2-[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]cyclohexyl]acetic acid

C28H32N4O2 — CID 118274159

IUPAC2-[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]cyclohexyl]acetic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C28H32N4O2/c1-31-17-23-26-22(21-4-2-3-5-24(21)31)10-13-29-28(26)30-27(23)19-11-14-32(15-12-19)20-8-6-18(7-9-20)16-25(33)34/h2-5,10-11,13,18,20H,6-9,12,14-17H2,1H3,(H,29,30)(H,33,34)
InChIKeyDNKMFWNHLBNLKJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.30
Rot. Bonds4

About 2-[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]cyclohexyl]acetic acid

2-[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]cyclohexyl]acetic acid (PubChem CID 118274159) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[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]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[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]cyclohexyl]acetic acid
PubChem CID118274159
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-[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]cyclohexyl]acetic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C28H32N4O2/c1-31-17-23-26-22(21-4-2-3-5-24(21)31)10-13-29-28(26)30-27(23)19-11-14-32(15-12-19)20-8-6-18(7-9-20)16-25(33)34/h2-5,10-11,13,18,20H,6-9,12,14-17H2,1H3,(H,29,30)(H,33,34)
InChIKeyDNKMFWNHLBNLKJ-UHFFFAOYSA-N
XLogP5.30
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[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]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]cyclohexyl]acetic acid?
The IUPAC name of 2-[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]cyclohexyl]acetic acid (CID 118274159) is 2-[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]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[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]cyclohexyl]acetic acid?
The canonical SMILES for 2-[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]cyclohexyl]acetic acid is CN1Cc2c(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21.
What is the InChIKey of 2-[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]cyclohexyl]acetic acid?
The InChIKey is DNKMFWNHLBNLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-31-17-23-26-22(21-4-2-3-5-24(21)31)10-13-29-28(26)30-27(23)19-11-14-32(15-12-19)20-8-6-18(7-9-20)16-25(33)34/h2-5,10-11,13,18,20H,6-9,12,14-17H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 2-[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]cyclohexyl]acetic acid?
2-[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]cyclohexyl]acetic acid has a molecular weight of 456.59 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]cyclohexyl]acetic acid is sourced from PubChem (CID 118274159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).