[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H24N4O4 — CID 44574192

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H24N4O4/c1-27-21-13-20(26-22(21)23(30)28(2)24(27)31)18-9-7-16(8-10-18)15-33-25(32)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,13,26H,11-12,14-15H2,1-2H3
InChIKeyVSSYIBSAPKWPMX-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.93
Rot. Bonds3

About [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 44574192) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID44574192
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H24N4O4/c1-27-21-13-20(26-22(21)23(30)28(2)24(27)31)18-9-7-16(8-10-18)15-33-25(32)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,13,26H,11-12,14-15H2,1-2H3
InChIKeyVSSYIBSAPKWPMX-UHFFFAOYSA-N
XLogP2.93
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 44574192) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O.
What is the InChIKey of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VSSYIBSAPKWPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-27-21-13-20(26-22(21)23(30)28(2)24(27)31)18-9-7-16(8-10-18)15-33-25(32)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,13,26H,11-12,14-15H2,1-2H3.
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 44574192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).