tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

C33H32N6O3S — CID 171476334

IUPACtert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCSc1c2c(c(C#N)c3ccccc13)-c1c(-c3ccc4c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c4c3)cnn1CCCC2
InChIInChI=1S/C33H32N6O3S/c1-33(2,3)42-32(41)35-18-27-24-15-19(12-13-22(24)31(40)38-37-27)26-17-36-39-14-8-7-11-23-28(29(26)39)25(16-34)20-9-5-6-10-21(20)30(23)43-4/h5-6,9-10,12-13,15,17H,7-8,11,14,18H2,1-4H3,(H,35,41)(H,38,40)
InChIKeyRTHIZKQVSRIOMJ-UHFFFAOYSA-N
MW592.73 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (PubChem CID 171476334) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
PubChem CID171476334
Molecular FormulaC33H32N6O3S
Molecular Weight592.73 g/mol
Exact Mass592.23
IUPAC Nametert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCSc1c2c(c(C#N)c3ccccc13)-c1c(-c3ccc4c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c4c3)cnn1CCCC2
InChIInChI=1S/C33H32N6O3S/c1-33(2,3)42-32(41)35-18-27-24-15-19(12-13-22(24)31(40)38-37-27)26-17-36-39-14-8-7-11-23-28(29(26)39)25(16-34)20-9-5-6-10-21(20)30(23)43-4/h5-6,9-10,12-13,15,17H,7-8,11,14,18H2,1-4H3,(H,35,41)(H,38,40)
InChIKeyRTHIZKQVSRIOMJ-UHFFFAOYSA-N
XLogP6.56
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 169227398
tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 156656197
tert-butyl N-[[7-[1-methyl-5-(2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)pyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 176900426
tert-butyl N-[[7-[5-(4'-cyclopropyl-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 176900458
2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 174324341
tert-butyl N-[[7-[5-(5-chloro-2-cyano-3-cyclopropyloxy-6-fluorophenyl)-1-methylpyrazol-4-yl]-5-formyl-4-oxo-3H-pyrido[3,4-d]pyridazin-1-yl]methyl]carbamate
CID 170760394
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331
tert-butyl N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)carbamate
CID 91816981
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
CID 163859841
tert-butyl N-[[2-[[4-[3-[(3-cyanophenyl)carbamoyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]methyl]phenyl]methyl]carbamate
CID 170712736
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (CID 171476334) is tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is CSc1c2c(c(C#N)c3ccccc13)-c1c(-c3ccc4c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c4c3)cnn1CCCC2.
What is the InChIKey of tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The InChIKey is RTHIZKQVSRIOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3S/c1-33(2,3)42-32(41)35-18-27-24-15-19(12-13-22(24)31(40)38-37-27)26-17-36-39-14-8-7-11-23-28(29(26)39)25(16-34)20-9-5-6-10-21(20)30(23)43-4/h5-6,9-10,12-13,15,17H,7-8,11,14,18H2,1-4H3,(H,35,41)(H,38,40).
What are the key properties of tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate has a molecular weight of 592.73 g/mol, XLogP of 6.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(19-cyano-12-methylsulfanyl-5,6-diazatetracyclo[9.8.0.02,6.013,18]nonadeca-1(19),2,4,11,13,15,17-heptaen-3-yl)-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 171476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).