2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C27H31N7O3 — CID 66549643

IUPAC2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCOc1cc2c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc3n(C3CCC(C)CC3)c2cn1
InChIInChI=1S/C27H31N7O3/c1-16-3-6-18(7-4-16)34-22-13-28-24(37-2)11-19(22)20-12-29-27(32-26(20)34)31-23-8-5-17-14-33(25(36)15-35)10-9-21(17)30-23/h5,8,11-13,16,18,35H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,31,32)
InChIKeyIFWHASNPCOCVIX-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.75
Rot. Bonds5

About 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 66549643) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID66549643
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCOc1cc2c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc3n(C3CCC(C)CC3)c2cn1
InChIInChI=1S/C27H31N7O3/c1-16-3-6-18(7-4-16)34-22-13-28-24(37-2)11-19(22)20-12-29-27(32-26(20)34)31-23-8-5-17-14-33(25(36)15-35)10-9-21(17)30-23/h5,8,11-13,16,18,35H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,31,32)
InChIKeyIFWHASNPCOCVIX-UHFFFAOYSA-N
XLogP3.75
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 66549643) is 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is COc1cc2c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc3n(C3CCC(C)CC3)c2cn1.
What is the InChIKey of 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is IFWHASNPCOCVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-16-3-6-18(7-4-16)34-22-13-28-24(37-2)11-19(22)20-12-29-27(32-26(20)34)31-23-8-5-17-14-33(25(36)15-35)10-9-21(17)30-23/h5,8,11-13,16,18,35H,3-4,6-7,9-10,14-15H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 501.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-[[12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 66549643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).