methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C27H27N5O4 — CID 66959452

IUPACmethyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c13)CC2
InChIInChI=1S/C27H27N5O4/c1-27(2,35)22-9-8-17(13-28-22)20-12-21-23(25(33)31(3)15-29-21)24(30-20)32-11-10-16-6-5-7-18(19(16)14-32)26(34)36-4/h5-9,12-13,15,35H,10-11,14H2,1-4H3
InChIKeyWRDBDSLFKYPYOE-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 66959452) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
PubChem CID66959452
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Namemethyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c13)CC2
InChIInChI=1S/C27H27N5O4/c1-27(2,35)22-9-8-17(13-28-22)20-12-21-23(25(33)31(3)15-29-21)24(30-20)32-11-10-16-6-5-7-18(19(16)14-32)26(34)36-4/h5-9,12-13,15,35H,10-11,14H2,1-4H3
InChIKeyWRDBDSLFKYPYOE-UHFFFAOYSA-N
XLogP2.97
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 66959452) is methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1nc(-c3ccc(C(C)(C)O)nc3)cc3ncn(C)c(=O)c13)CC2.
What is the InChIKey of methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
The InChIKey is WRDBDSLFKYPYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-27(2,35)22-9-8-17(13-28-22)20-12-21-23(25(33)31(3)15-29-21)24(30-20)32-11-10-16-6-5-7-18(19(16)14-32)26(34)36-4/h5-9,12-13,15,35H,10-11,14H2,1-4H3.
What are the key properties of methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?
methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 66959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).