2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane

C32H40ClN3O3 — CID 177028059

IUPAC2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane
SMILESCCC(C)C.O=C(O)CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C27H28ClN3O3.C5H12/c28-20-5-4-6-21-24(20)25(34)29-26-27(11-2-1-3-12-27)19-8-7-18(15-22(19)31(21)26)17-9-13-30(14-10-17)16-23(32)33;1-4-5(2)3/h4-8,15,17H,1-3,9-14,16H2,(H,32,33);5H,4H2,1-3H3
InChIKeyFXDQTZHKLAVYJP-UHFFFAOYSA-N
MW550.14 g/mol
LogP6.92
Rot. Bonds4

About 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane

2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane (PubChem CID 177028059) has the molecular formula C32H40ClN3O3 and a molecular weight of 550.14 g/mol. Its IUPAC name is 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane.

Molecular Properties

Compound Name2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane
PubChem CID177028059
Molecular FormulaC32H40ClN3O3
Molecular Weight550.14 g/mol
Exact Mass549.28
IUPAC Name2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane
SMILESCCC(C)C.O=C(O)CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C27H28ClN3O3.C5H12/c28-20-5-4-6-21-24(20)25(34)29-26-27(11-2-1-3-12-27)19-8-7-18(15-22(19)31(21)26)17-9-13-30(14-10-17)16-23(32)33;1-4-5(2)3/h4-8,15,17H,1-3,9-14,16H2,(H,32,33);5H,4H2,1-3H3
InChIKeyFXDQTZHKLAVYJP-UHFFFAOYSA-N
XLogP6.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde
CID 171104397
6-chloro-15-[1-(2-methylheptyl)piperidin-4-yl]spiro[1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaene-11,1'-cyclohexane]-8-one;ethane
CID 171105088
4'-chloro-10'-(4-oxopiperidin-1-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171104445
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
4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171105037
(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
CID 171105555
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
N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 171105253
4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one
CID 171104911
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
2-[4-(2-chlorophenyl)piperidin-1-yl]acetic acid
CID 82131899
(2S,4R)-N-[(1S)-3-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171104805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane?
The IUPAC name of 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane (CID 177028059) is 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane.
What is the SMILES notation for 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane?
The canonical SMILES for 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane is CCC(C)C.O=C(O)CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1.
What is the InChIKey of 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane?
The InChIKey is FXDQTZHKLAVYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3.C5H12/c28-20-5-4-6-21-24(20)25(34)29-26-27(11-2-1-3-12-27)19-8-7-18(15-22(19)31(21)26)17-9-13-30(14-10-17)16-23(32)33;1-4-5(2)3/h4-8,15,17H,1-3,9-14,16H2,(H,32,33);5H,4H2,1-3H3.
What are the key properties of 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane?
2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane has a molecular weight of 550.14 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]acetic acid;2-methylbutane is sourced from PubChem (CID 177028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).