5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone

C20H17BrN4O4 — CID 102490687

IUPAC5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C21C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN4O4/c1-19(2)6-11-13(12(26)7-19)20(14-15(22-11)24-18(29)25-16(14)27)9-5-8(21)3-4-10(9)23-17(20)28/h3-5H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,27,29)
InChIKeyVVTXVZSEKQXITF-UHFFFAOYSA-N
MW457.28 g/mol
LogP2.13
Rot. Bonds

About 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone

5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone (PubChem CID 102490687) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone.

Molecular Properties

Compound Name5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone
PubChem CID102490687
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC Name5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C21C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN4O4/c1-19(2)6-11-13(12(26)7-19)20(14-15(22-11)24-18(29)25-16(14)27)9-5-8(21)3-4-10(9)23-17(20)28/h3-5H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,27,29)
InChIKeyVVTXVZSEKQXITF-UHFFFAOYSA-N
XLogP2.13
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone with MolForge

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Related Compounds

5-bromo-6'-methylspiro[1H-indole-3,8'-4-oxa-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136880064
ethyl 2'-amino-5-bromo-1'-[4-(diethylamino)phenyl]-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23914146
(3R)-5-bromo-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b]quinoline]-2,5'-dione
CID 136776877
tert-butyl 2'-amino-6'-bromo-6,6-dimethyl-2,4-dioxospiro[5,7-dihydro-1H-indole-3,4'-chromene]-3'-carboxylate
CID 2969756
2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23832833
methyl 2'-amino-5-bromo-1'-(3-chloro-4-methylphenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23742831
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
6-bromo-6'-methyl-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 137317895
2',8',8'-trimethylspiro[1H-indole-3,5'-7,9-dihydro-3H-chromeno[2,3-d]pyrimidine]-2,4',6'-trione
CID 46901853
5-fluoro-3'-methylspiro[1H-indole-3,4'-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinoline]-2,5'-dione
CID 137275889
(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136776900
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone?
The IUPAC name of 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone (CID 102490687) is 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone.
What is the SMILES notation for 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone?
The canonical SMILES for 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C21C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone?
The InChIKey is VVTXVZSEKQXITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-19(2)6-11-13(12(26)7-19)20(14-15(22-11)24-18(29)25-16(14)27)9-5-8(21)3-4-10(9)23-17(20)28/h3-5H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,27,29).
What are the key properties of 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone?
5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone has a molecular weight of 457.28 g/mol, XLogP of 2.13, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone is sourced from PubChem (CID 102490687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).