tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H27N3O3 — CID 59415032

IUPACtert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C1CCc3ccccc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N3O3/c1-14-23-18-13-24(21(27)28-22(2,3)4)12-11-17(18)20(26)25(14)19-10-9-15-7-5-6-8-16(15)19/h5-8,19H,9-13H2,1-4H3
InChIKeyJPJXTUALBCABCX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415032) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415032
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C1CCc3ccccc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N3O3/c1-14-23-18-13-24(21(27)28-22(2,3)4)12-11-17(18)20(26)25(14)19-10-9-15-7-5-6-8-16(15)19/h5-8,19H,9-13H2,1-4H3
InChIKeyJPJXTUALBCABCX-UHFFFAOYSA-N
XLogP3.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415022
tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415047
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240
3-benzhydryl-7-(2,3-dihydro-1H-indene-1-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415154
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
CID 97071912
tert-butyl 3-[3-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 59414954
tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155572174
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415032) is tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C1CCc3ccccc31)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is JPJXTUALBCABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-23-18-13-24(21(27)28-22(2,3)4)12-11-17(18)20(26)25(14)19-10-9-15-7-5-6-8-16(15)19/h5-8,19H,9-13H2,1-4H3.
What are the key properties of tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).