4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde

C26H26ClN3O2 — CID 171104397

IUPAC4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C26H26ClN3O2/c27-20-5-4-6-21-23(20)24(32)28-25-26(11-2-1-3-12-26)19-8-7-18(15-22(19)30(21)25)17-9-13-29(16-31)14-10-17/h4-8,15-17H,1-3,9-14H2
InChIKeyKOSCDHBVDMSYLA-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.94
Rot. Bonds2

About 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde

4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde (PubChem CID 171104397) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde
PubChem CID171104397
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1
InChIInChI=1S/C26H26ClN3O2/c27-20-5-4-6-21-23(20)24(32)28-25-26(11-2-1-3-12-26)19-8-7-18(15-22(19)30(21)25)17-9-13-29(16-31)14-10-17/h4-8,15-17H,1-3,9-14H2
InChIKeyKOSCDHBVDMSYLA-UHFFFAOYSA-N
XLogP4.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde (CID 171104397) is 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde is O=CN1CCC(c2ccc3c(c2)-n2c(nc(=O)c4c(Cl)cccc42)C32CCCCC2)CC1.
What is the InChIKey of 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde?
The InChIKey is KOSCDHBVDMSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-20-5-4-6-21-23(20)24(32)28-25-26(11-2-1-3-12-26)19-8-7-18(15-22(19)30(21)25)17-9-13-29(16-31)14-10-17/h4-8,15-17H,1-3,9-14H2.
What are the key properties of 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde?
4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde has a molecular weight of 447.97 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 171104397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).