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

C28H35N5O3 — CID 142651557

IUPACtert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncn(CCN3CCN(c4cccc5ccccc45)CC3)c(=O)c2C1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)36-27(35)32-12-11-24-23(19-32)26(34)33(20-29-24)18-15-30-13-16-31(17-14-30)25-10-6-8-21-7-4-5-9-22(21)25/h4-10,20H,11-19H2,1-3H3
InChIKeyWXZUVEAIBNSZOB-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.51
Rot. Bonds4

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

tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 142651557) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID142651557
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nametert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncn(CCN3CCN(c4cccc5ccccc45)CC3)c(=O)c2C1
InChIInChI=1S/C28H35N5O3/c1-28(2,3)36-27(35)32-12-11-24-23(19-32)26(34)33(20-29-24)18-15-30-13-16-31(17-14-30)25-10-6-8-21-7-4-5-9-22(21)25/h4-10,20H,11-19H2,1-3H3
InChIKeyWXZUVEAIBNSZOB-UHFFFAOYSA-N
XLogP3.51
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[[2-amino-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
CID 69419386
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 2-[(2-naphthalen-1-ylacetyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 46517785
tert-butyl N-[[2-(2,2-dimethylpropanoylamino)-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3-pyridinyl]methyl]carbamate
CID 69418493
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
11-[2-(4-chlorophenyl)ethyl]-4-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 150209786
N-[3-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-pyridinyl]butanamide
CID 143300656
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 68757683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 142651557) is tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2ncn(CCN3CCN(c4cccc5ccccc45)CC3)c(=O)c2C1.
What is the InChIKey of tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is WXZUVEAIBNSZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-28(2,3)36-27(35)32-12-11-24-23(19-32)26(34)33(20-29-24)18-15-30-13-16-31(17-14-30)25-10-6-8-21-7-4-5-9-22(21)25/h4-10,20H,11-19H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 142651557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).