tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C24H20Cl3N5O6 — CID 163293655

IUPACtert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc4c(c3Cl)C3(CC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H20Cl3N5O6/c1-23(2,3)38-22(36)29-18-19(33)30-21(35)32(31-18)10-8-11(25)17(12(26)9-10)37-14-5-4-13-15(16(14)27)24(6-7-24)20(34)28-13/h4-5,8-9H,6-7H2,1-3H3,(H,28,34)(H,29,31,36)(H,30,33,35)
InChIKeyOQDGWWZQMSVRCV-UHFFFAOYSA-N
MW580.81 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 163293655) has the molecular formula C24H20Cl3N5O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
PubChem CID163293655
Molecular FormulaC24H20Cl3N5O6
Molecular Weight580.81 g/mol
Exact Mass579.05
IUPAC Nametert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc4c(c3Cl)C3(CC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C24H20Cl3N5O6/c1-23(2,3)38-22(36)29-18-19(33)30-21(35)32(31-18)10-8-11(25)17(12(26)9-10)37-14-5-4-13-15(16(14)27)24(6-7-24)20(34)28-13/h4-5,8-9H,6-7H2,1-3H3,(H,28,34)(H,29,31,36)(H,30,33,35)
InChIKeyOQDGWWZQMSVRCV-UHFFFAOYSA-N
XLogP5.00
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[3-bromo-4-(4-methylpent-2-enoylamino)phenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 155637482
2-[3,5-dichloro-4-(4-fluoro-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 163293756
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697461
N-[3,5-dichloro-4-(4-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-5-oxo-4H-1,2-oxazole-3-carboxamide
CID 165109368
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809
butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697464
2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
CID 170251609
6-amino-2-[3,5-dichloro-4-(1-oxospiro[5,6-dihydro-2H-cyclopenta[d]pyridazine-7,1'-cyclopentane]-4-yl)oxyphenyl]-1,2,4-triazine-3,5-dione
CID 163293567
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 163293655) is tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc4c(c3Cl)C3(CC3)C(=O)N4)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The InChIKey is OQDGWWZQMSVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3N5O6/c1-23(2,3)38-22(36)29-18-19(33)30-21(35)32(31-18)10-8-11(25)17(12(26)9-10)37-14-5-4-13-15(16(14)27)24(6-7-24)20(34)28-13/h4-5,8-9H,6-7H2,1-3H3,(H,28,34)(H,29,31,36)(H,30,33,35).
What are the key properties of tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 580.81 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 163293655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).