tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane

C37H49N7O5 — CID 177005311

IUPACtert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
SMILESC.Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc3nc2n(c1=O)CCCCCOc1cc(cc(OCCN(C)C)c1)N3
InChIInChI=1S/C36H45N7O5.CH4/c1-24-11-10-12-29-31(24)42(35(45)48-36(2,3)4)15-14-41(29)30-19-25-23-37-34-38-26-20-27(22-28(21-26)47-18-16-40(5)6)46-17-9-7-8-13-43(33(30)44)32(25)39-34;/h10-12,19-23H,7-9,13-18H2,1-6H3,(H,37,38,39);1H4
InChIKeyUMAGQWJPJZPTLN-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane

tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane (PubChem CID 177005311) has the molecular formula C37H49N7O5 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
PubChem CID177005311
Molecular FormulaC37H49N7O5
Molecular Weight671.84 g/mol
Exact Mass671.38
IUPAC Nametert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
SMILESC.Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc3nc2n(c1=O)CCCCCOc1cc(cc(OCCN(C)C)c1)N3
InChIInChI=1S/C36H45N7O5.CH4/c1-24-11-10-12-29-31(24)42(35(45)48-36(2,3)4)15-14-41(29)30-19-25-23-37-34-38-26-20-27(22-28(21-26)47-18-16-40(5)6)46-17-9-7-8-13-43(33(30)44)32(25)39-34;/h10-12,19-23H,7-9,13-18H2,1-6H3,(H,37,38,39);1H4
InChIKeyUMAGQWJPJZPTLN-UHFFFAOYSA-N
XLogP6.88
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 169232625
tert-butyl 4-[8-(3-hydroxy-3-methylcyclobutyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;ethane
CID 169232492
tert-butyl 8-methyl-4-[8-methyl-2-[(2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232684
2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232610
tert-butyl 4-[2-[(1-iodophosphanylpyrazol-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 177005316
tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232554
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-8-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 169232701
10-(cyclopropyloxymethyl)-18-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-9-oxa-1,6,12,14,21-pentazatetracyclo[11.6.2.12,6.016,20]docosa-13,15,17,20-tetraen-19-one
CID 177005309
2-[4-[2-(dimethylamino)ethoxy]anilino]-6-(5-methyl-3,4-dihydro-2H-quinoxalin-1-yl)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232510
benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820041
benzyl 8-methyl-4-[2-methylsulfonyl-7-oxo-8-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 177218478
8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol
CID 169232638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane (CID 177005311) is tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane is C.Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc3nc2n(c1=O)CCCCCOc1cc(cc(OCCN(C)C)c1)N3.
What is the InChIKey of tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane?
The InChIKey is UMAGQWJPJZPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O5.CH4/c1-24-11-10-12-29-31(24)42(35(45)48-36(2,3)4)15-14-41(29)30-19-25-23-37-34-38-26-20-27(22-28(21-26)47-18-16-40(5)6)46-17-9-7-8-13-43(33(30)44)32(25)39-34;/h10-12,19-23H,7-9,13-18H2,1-6H3,(H,37,38,39);1H4.
What are the key properties of tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane?
tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane has a molecular weight of 671.84 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane is sourced from PubChem (CID 177005311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).