3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea

C57H71N9O7 — CID 158108614

IUPAC3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea
SMILESCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCN)c(=O)n1CC2.COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)NC3CCCCC3)c(=O)n1CC2
InChIInChI=1S/C32H41N5O4.C25H30N4O3/c1-20-15-21(2)30(22(3)16-20)35-29-19-26-25-18-28(41-5)27(40-4)17-23(25)11-13-36(26)32(39)37(29)14-12-33-31(38)34-24-9-7-6-8-10-24;1-15-10-16(2)24(17(3)11-15)27-23-14-20-19-13-22(32-5)21(31-4)12-18(19)6-8-28(20)25(30)29(23)9-7-26/h15-19,24H,6-14H2,1-5H3,(H2,33,34,38);10-14H,6-9,26H2,1-5H3/b35-29+;27-23+
InChIKeyFQDKJZOSCCWQKZ-ZRQYFMFUSA-N
MW994.25 g/mol
LogP7.69
Rot. Bonds12

About 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea

3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea (PubChem CID 158108614) has the molecular formula C57H71N9O7 and a molecular weight of 994.25 g/mol. Its IUPAC name is 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea.

Molecular Properties

Compound Name3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea
PubChem CID158108614
Molecular FormulaC57H71N9O7
Molecular Weight994.25 g/mol
Exact Mass993.55
IUPAC Name3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea
SMILESCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCN)c(=O)n1CC2.COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)NC3CCCCC3)c(=O)n1CC2
InChIInChI=1S/C32H41N5O4.C25H30N4O3/c1-20-15-21(2)30(22(3)16-20)35-29-19-26-25-18-28(41-5)27(40-4)17-23(25)11-13-36(26)32(39)37(29)14-12-33-31(38)34-24-9-7-6-8-10-24;1-15-10-16(2)24(17(3)11-15)27-23-14-20-19-13-22(32-5)21(31-4)12-18(19)6-8-28(20)25(30)29(23)9-7-26/h15-19,24H,6-14H2,1-5H3,(H2,33,34,38);10-14H,6-9,26H2,1-5H3/b35-29+;27-23+
InChIKeyFQDKJZOSCCWQKZ-ZRQYFMFUSA-N
XLogP7.69
TPSA182.65 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.25
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea?
The IUPAC name of 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea (CID 158108614) is 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea.
What is the SMILES notation for 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea?
The canonical SMILES for 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea is COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCN)c(=O)n1CC2.COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(=O)NC3CCCCC3)c(=O)n1CC2.
What is the InChIKey of 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea?
The InChIKey is FQDKJZOSCCWQKZ-ZRQYFMFUSA-N. The full InChI is InChI=1S/C32H41N5O4.C25H30N4O3/c1-20-15-21(2)30(22(3)16-20)35-29-19-26-25-18-28(41-5)27(40-4)17-23(25)11-13-36(26)32(39)37(29)14-12-33-31(38)34-24-9-7-6-8-10-24;1-15-10-16(2)24(17(3)11-15)27-23-14-20-19-13-22(32-5)21(31-4)12-18(19)6-8-28(20)25(30)29(23)9-7-26/h15-19,24H,6-14H2,1-5H3,(H2,33,34,38);10-14H,6-9,26H2,1-5H3/b35-29+;27-23+.
What are the key properties of 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea?
3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea has a molecular weight of 994.25 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;1-cyclohexyl-3-[2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethyl]urea is sourced from PubChem (CID 158108614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).