tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H32N4O4 — CID 170622161

IUPACtert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC=C1CN2CC(=C)CC2(COc2nc3c(c(OC)n2)CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C23H32N4O4/c1-15-9-23(10-16(2)12-27(23)11-15)14-30-20-24-18-13-26(21(28)31-22(3,4)5)8-7-17(18)19(25-20)29-6/h1-2,7-14H2,3-6H3
InChIKeyZSFHAQDHSGUJPB-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.12
Rot. Bonds4

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

tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 170622161) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID170622161
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nametert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC=C1CN2CC(=C)CC2(COc2nc3c(c(OC)n2)CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C23H32N4O4/c1-15-9-23(10-16(2)12-27(23)11-15)14-30-20-24-18-13-26(21(28)31-22(3,4)5)8-7-17(18)19(25-20)29-6/h1-2,7-14H2,3-6H3
InChIKeyZSFHAQDHSGUJPB-UHFFFAOYSA-N
XLogP3.12
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 2-cyclopropyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599635
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-[(2-nitrophenyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 171476681
tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142595115
tert-butyl 3-methoxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 162360762
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164798992
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 170622161) is tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C=C1CN2CC(=C)CC2(COc2nc3c(c(OC)n2)CCN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZSFHAQDHSGUJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-15-9-23(10-16(2)12-27(23)11-15)14-30-20-24-18-13-26(21(28)31-22(3,4)5)8-7-17(18)19(25-20)29-6/h1-2,7-14H2,3-6H3.
What are the key properties of tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170622161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).