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

C30H32N6O4 — CID 176900426

IUPACtert-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
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1N1C(=O)C2(CCCC2)c2ccccc21
InChIInChI=1S/C30H32N6O4/c1-29(2,3)40-28(39)31-17-23-20-15-18(11-12-19(20)25(37)34-33-23)21-16-32-35(4)26(21)36-24-10-6-5-9-22(24)30(27(36)38)13-7-8-14-30/h5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,31,39)(H,34,37)
InChIKeyNEMXWUIQPFPPOR-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.84
Rot. Bonds4

About 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

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 (PubChem CID 176900426) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176900426
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Nametert-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
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1N1C(=O)C2(CCCC2)c2ccccc21
InChIInChI=1S/C30H32N6O4/c1-29(2,3)40-28(39)31-17-23-20-15-18(11-12-19(20)25(37)34-33-23)21-16-32-35(4)26(21)36-24-10-6-5-9-22(24)30(27(36)38)13-7-8-14-30/h5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,31,39)(H,34,37)
InChIKeyNEMXWUIQPFPPOR-UHFFFAOYSA-N
XLogP4.84
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(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
tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate
CID 165123298
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749124
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-[[1-(2-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]carbamate
CID 141205583
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
tert-butyl N-[[6-(4-fluorophenyl)-4-pyrrolidin-1-yl-3-pyridinyl]methyl]carbamate
CID 168964865

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1N1C(=O)C2(CCCC2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is NEMXWUIQPFPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-29(2,3)40-28(39)31-17-23-20-15-18(11-12-19(20)25(37)34-33-23)21-16-32-35(4)26(21)36-24-10-6-5-9-22(24)30(27(36)38)13-7-8-14-30/h5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3,(H,31,39)(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 540.62 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).