2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid

C26H27N7O3 — CID 66548890

IUPAC2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1
InChIInChI=1S/C26H27N7O3/c1-15-2-5-17(6-3-15)33-21-13-27-10-8-18(21)19-12-28-26(31-23(19)33)30-22-7-4-16-14-32(24(34)25(35)36)11-9-20(16)29-22/h4,7-8,10,12-13,15,17H,2-3,5-6,9,11,14H2,1H3,(H,35,36)(H,28,29,30,31)
InChIKeyJQNUCFXJVXYPNW-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.84
Rot. Bonds3

About 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid

2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid (PubChem CID 66548890) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid
PubChem CID66548890
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1
InChIInChI=1S/C26H27N7O3/c1-15-2-5-17(6-3-15)33-21-13-27-10-8-18(21)19-12-28-26(31-23(19)33)30-22-7-4-16-14-32(24(34)25(35)36)11-9-20(16)29-22/h4,7-8,10,12-13,15,17H,2-3,5-6,9,11,14H2,1H3,(H,35,36)(H,28,29,30,31)
InChIKeyJQNUCFXJVXYPNW-UHFFFAOYSA-N
XLogP3.84
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid (CID 66548890) is 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid is CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1.
What is the InChIKey of 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid?
The InChIKey is JQNUCFXJVXYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-15-2-5-17(6-3-15)33-21-13-27-10-8-18(21)19-12-28-26(31-23(19)33)30-22-7-4-16-14-32(24(34)25(35)36)11-9-20(16)29-22/h4,7-8,10,12-13,15,17H,2-3,5-6,9,11,14H2,1H3,(H,35,36)(H,28,29,30,31).
What are the key properties of 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid?
2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid has a molecular weight of 485.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 66548890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).