9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C26H31N3O4 — CID 166988958

IUPAC9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCCNC3C=CC=CC3)ccc1-2
InChIInChI=1S/C26H31N3O4/c30-26-28-25(33-18-22-17-31-13-14-32-22)16-24-23-9-8-19(15-20(23)10-12-29(24)26)5-4-11-27-21-6-2-1-3-7-21/h1-3,6,8-9,15-16,21-22,27H,4-5,7,10-14,17-18H2/t21?,22-/m1/s1
InChIKeyGRTAMQXDEOJMCV-FOIFJWKZSA-N
MW449.55 g/mol
LogP2.67
Rot. Bonds8

About 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 166988958) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID166988958
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCCNC3C=CC=CC3)ccc1-2
InChIInChI=1S/C26H31N3O4/c30-26-28-25(33-18-22-17-31-13-14-32-22)16-24-23-9-8-19(15-20(23)10-12-29(24)26)5-4-11-27-21-6-2-1-3-7-21/h1-3,6,8-9,15-16,21-22,27H,4-5,7,10-14,17-18H2/t21?,22-/m1/s1
InChIKeyGRTAMQXDEOJMCV-FOIFJWKZSA-N
XLogP2.67
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 166988958) is 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCCNC3C=CC=CC3)ccc1-2.
What is the InChIKey of 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is GRTAMQXDEOJMCV-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-26-28-25(33-18-22-17-31-13-14-32-22)16-24-23-9-8-19(15-20(23)10-12-29(24)26)5-4-11-27-21-6-2-1-3-7-21/h1-3,6,8-9,15-16,21-22,27H,4-5,7,10-14,17-18H2/t21?,22-/m1/s1.
What are the key properties of 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 449.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 166988958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).