tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate

C31H37BrN4O3 — CID 176629229

IUPACtert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate
SMILESC[C@H]1CC(n2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3n3c4cccc(Br)c4c(=O)nc23)C[C@@H]1C
InChIInChI=1S/C31H37BrN4O3/c1-18-15-22(16-19(18)2)35-26-17-21(20-11-13-34(14-12-20)30(38)39-31(3,4)5)9-10-24(26)36-25-8-6-7-23(32)27(25)28(37)33-29(35)36/h6-10,17-20,22H,11-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyNRDCWGGKTXKPBK-OALUTQOASA-N
MW593.57 g/mol
LogP7.29
Rot. Bonds2

About tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate (PubChem CID 176629229) has the molecular formula C31H37BrN4O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate
PubChem CID176629229
Molecular FormulaC31H37BrN4O3
Molecular Weight593.57 g/mol
Exact Mass592.20
IUPAC Nametert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate
SMILESC[C@H]1CC(n2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3n3c4cccc(Br)c4c(=O)nc23)C[C@@H]1C
InChIInChI=1S/C31H37BrN4O3/c1-18-15-22(16-19(18)2)35-26-17-21(20-11-13-34(14-12-20)30(38)39-31(3,4)5)9-10-24(26)36-25-8-6-7-23(32)27(25)28(37)33-29(35)36/h6-10,17-20,22H,11-16H2,1-5H3/t18-,19-/m0/s1
InChIKeyNRDCWGGKTXKPBK-OALUTQOASA-N
XLogP7.29
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
CID 176629222
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
CID 178129301
tert-butyl N-[(1S)-5-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pentyl]carbamate
CID 176629169
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-(3-methylimidazo[1,2-a]pyridin-7-yl)piperidine-1-carboxylate
CID 144544784
tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 171105316
tert-butyl 4-[3-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 156708848
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate (CID 176629229) is tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate is C[C@H]1CC(n2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3n3c4cccc(Br)c4c(=O)nc23)C[C@@H]1C.
What is the InChIKey of tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate?
The InChIKey is NRDCWGGKTXKPBK-OALUTQOASA-N. The full InChI is InChI=1S/C31H37BrN4O3/c1-18-15-22(16-19(18)2)35-26-17-21(20-11-13-34(14-12-20)30(38)39-31(3,4)5)9-10-24(26)36-25-8-6-7-23(32)27(25)28(37)33-29(35)36/h6-10,17-20,22H,11-16H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate has a molecular weight of 593.57 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176629229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).