tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate

C36H46N4O3 — CID 171105316

IUPACtert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCc1cccc2c1c(=O)nc1n2-c2ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2C12CCCCC2
InChIInChI=1S/C36H46N4O3/c1-24-9-8-10-30-31(24)32(41)37-33-36(17-6-5-7-18-36)28-23-26(11-12-29(28)40(30)33)25-13-19-38(20-14-25)27-15-21-39(22-16-27)34(42)43-35(2,3)4/h8-12,23,25,27H,5-7,13-22H2,1-4H3
InChIKeyKYUOQCJDOBWENG-UHFFFAOYSA-N
MW582.79 g/mol
LogP6.84
Rot. Bonds2

About tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 171105316) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID171105316
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC Nametert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCc1cccc2c1c(=O)nc1n2-c2ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2C12CCCCC2
InChIInChI=1S/C36H46N4O3/c1-24-9-8-10-30-31(24)32(41)37-33-36(17-6-5-7-18-36)28-23-26(11-12-29(28)40(30)33)25-13-19-38(20-14-25)27-15-21-39(22-16-27)34(42)43-35(2,3)4/h8-12,23,25,27H,5-7,13-22H2,1-4H3
InChIKeyKYUOQCJDOBWENG-UHFFFAOYSA-N
XLogP6.84
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-fluoro-4-(4,7,7-trimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidine-1-carboxylate;ethane
CID 177027861
tert-butyl 4-[1'-(2-carbamoyl-3-chlorophenyl)-2'-oxospiro[cycloheptane-1,3'-indole]-5'-yl]piperidine-1-carboxylate
CID 174316187
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
CID 178129301
tert-butyl 4-[1'-(3-bromo-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-indole]-6'-yl]piperidine-1-carboxylate
CID 171104400
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760
tert-butyl N-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]ethyl]carbamate
CID 171104713
tert-butyl 4-[4-bromo-7-[(3S,4S)-3,4-dimethylcyclopentyl]-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl]piperidine-1-carboxylate
CID 176629229
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
4'-bromo-9'-(1-pentylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one;N-[(4-chlorophenyl)methyl]formamide;1-fluorocyclopropane-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 171105074
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate is Cc1cccc2c1c(=O)nc1n2-c2ccc(C3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2C12CCCCC2.
What is the InChIKey of tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KYUOQCJDOBWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-24-9-8-10-30-31(24)32(41)37-33-36(17-6-5-7-18-36)28-23-26(11-12-29(28)40(30)33)25-13-19-38(20-14-25)27-15-21-39(22-16-27)34(42)43-35(2,3)4/h8-12,23,25,27H,5-7,13-22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 582.79 g/mol, XLogP of 6.84, 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-(4'-methyl-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171105316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).