[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone

C29H34BrN5O2 — CID 91455622

IUPAC[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C29H34BrN5O2/c1-3-37-33-27(21-8-10-23(30)11-9-21)22-12-16-35(17-13-22)29(2)14-18-34(19-15-29)28(36)25-20-31-32-26-7-5-4-6-24(25)26/h4-11,20,33H,3,12-19H2,1-2H3
InChIKeyOBOOIRBQYZPAPY-UHFFFAOYSA-N
MW564.53 g/mol
LogP5.44
Rot. Bonds6

About [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone (PubChem CID 91455622) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone
PubChem CID91455622
Molecular FormulaC29H34BrN5O2
Molecular Weight564.53 g/mol
Exact Mass563.19
IUPAC Name[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone
SMILESCCONC(=C1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C29H34BrN5O2/c1-3-37-33-27(21-8-10-23(30)11-9-21)22-12-16-35(17-13-22)29(2)14-18-34(19-15-29)28(36)25-20-31-32-26-7-5-4-6-24(25)26/h4-11,20,33H,3,12-19H2,1-2H3
InChIKeyOBOOIRBQYZPAPY-UHFFFAOYSA-N
XLogP5.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 91558775
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
CID 91300383
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone
CID 91034014
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 11319025
cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 68776291
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-methoxyquinolin-4-yl)methanone
CID 87888695
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 6532434
cinnolin-4-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178404
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 86596266
(2-aminoquinolin-4-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81109203
[4-(4-chlorophenoxy)piperidin-1-yl]-cinnolin-4-ylmethanone
CID 67168153
3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-8-(trifluoromethyl)-1H-quinolin-4-one
CID 86596257

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone (CID 91455622) is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone is CCONC(=C1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone?
The InChIKey is OBOOIRBQYZPAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN5O2/c1-3-37-33-27(21-8-10-23(30)11-9-21)22-12-16-35(17-13-22)29(2)14-18-34(19-15-29)28(36)25-20-31-32-26-7-5-4-6-24(25)26/h4-11,20,33H,3,12-19H2,1-2H3.
What are the key properties of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone?
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone has a molecular weight of 564.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-cinnolin-4-ylmethanone is sourced from PubChem (CID 91455622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).