1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one

C27H29N3O4 — CID 91352897

IUPAC1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)CN(C(=O)CN1C(=O)CCc3cc(OC4=CCC(C)C=C4)cnc31)CC2
InChIInChI=1S/C27H29N3O4/c1-18-3-7-22(8-4-18)34-24-13-20-6-10-25(31)30(27(20)28-15-24)17-26(32)29-12-11-19-5-9-23(33-2)14-21(19)16-29/h3,5,7-9,13-15,18H,4,6,10-12,16-17H2,1-2H3
InChIKeyVOPDTPBHCIZWRZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.81
Rot. Bonds5

About 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one

1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one (PubChem CID 91352897) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one
PubChem CID91352897
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)CN(C(=O)CN1C(=O)CCc3cc(OC4=CCC(C)C=C4)cnc31)CC2
InChIInChI=1S/C27H29N3O4/c1-18-3-7-22(8-4-18)34-24-13-20-6-10-25(31)30(27(20)28-15-24)17-26(32)29-12-11-19-5-9-23(33-2)14-21(19)16-29/h3,5,7-9,13-15,18H,4,6,10-12,16-17H2,1-2H3
InChIKeyVOPDTPBHCIZWRZ-UHFFFAOYSA-N
XLogP3.81
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one (CID 91352897) is 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one is COc1ccc2c(c1)CN(C(=O)CN1C(=O)CCc3cc(OC4=CCC(C)C=C4)cnc31)CC2.
What is the InChIKey of 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one?
The InChIKey is VOPDTPBHCIZWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-3-7-22(8-4-18)34-24-13-20-6-10-25(31)30(27(20)28-15-24)17-26(32)29-12-11-19-5-9-23(33-2)14-21(19)16-29/h3,5,7-9,13-15,18H,4,6,10-12,16-17H2,1-2H3.
What are the key properties of 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one?
1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(4-methylcyclohexa-1,5-dien-1-yl)oxy-3,4-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 91352897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).