4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one

C32H38BrN3O — CID 171105037

IUPAC4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
SMILESO=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCN(CC4CCCCC4)CC3)cc1C21CCCCC1
InChIInChI=1S/C32H38BrN3O/c33-26-10-7-11-28-29(26)30(37)34-31-32(16-5-2-6-17-32)25-20-24(12-13-27(25)36(28)31)23-14-18-35(19-15-23)21-22-8-3-1-4-9-22/h7,10-13,20,22-23H,1-6,8-9,14-19,21H2
InChIKeyNMMPDVQTNWDZPS-UHFFFAOYSA-N
MW560.58 g/mol
LogP7.47
Rot. Bonds3

About 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one

4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one (PubChem CID 171105037) has the molecular formula C32H38BrN3O and a molecular weight of 560.58 g/mol. Its IUPAC name is 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one.

Molecular Properties

Compound Name4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
PubChem CID171105037
Molecular FormulaC32H38BrN3O
Molecular Weight560.58 g/mol
Exact Mass559.22
IUPAC Name4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
SMILESO=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCN(CC4CCCCC4)CC3)cc1C21CCCCC1
InChIInChI=1S/C32H38BrN3O/c33-26-10-7-11-28-29(26)30(37)34-31-32(16-5-2-6-17-32)25-20-24(12-13-27(25)36(28)31)23-14-18-35(19-15-23)21-22-8-3-1-4-9-22/h7,10-13,20,22-23H,1-6,8-9,14-19,21H2
InChIKeyNMMPDVQTNWDZPS-UHFFFAOYSA-N
XLogP7.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?
The IUPAC name of 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one (CID 171105037) is 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one.
What is the SMILES notation for 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?
The canonical SMILES for 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one is O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCN(CC4CCCCC4)CC3)cc1C21CCCCC1.
What is the InChIKey of 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?
The InChIKey is NMMPDVQTNWDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O/c33-26-10-7-11-28-29(26)30(37)34-31-32(16-5-2-6-17-32)25-20-24(12-13-27(25)36(28)31)23-14-18-35(19-15-23)21-22-8-3-1-4-9-22/h7,10-13,20,22-23H,1-6,8-9,14-19,21H2.
What are the key properties of 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one?
4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one has a molecular weight of 560.58 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-9'-[1-(cyclohexylmethyl)piperidin-4-yl]spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one is sourced from PubChem (CID 171105037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).