2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one

C32H39BrN4O3 — CID 11763373

IUPAC2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc(=O)c4cc(CC)ccc4[nH]3)CC2)CC1
InChIInChI=1S/C32H39BrN4O3/c1-4-22-6-11-27-26(20-22)29(38)21-28(34-27)31(39)36-18-14-32(3,15-19-36)37-16-12-24(13-17-37)30(35-40-5-2)23-7-9-25(33)10-8-23/h6-11,20-21,24H,4-5,12-19H2,1-3H3,(H,34,38)/b35-30+
InChIKeyOAMQMCWSDHWYGW-WUZYOQQESA-N
MW607.59 g/mol
LogP6.00
Rot. Bonds7

About 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one

2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one (PubChem CID 11763373) has the molecular formula C32H39BrN4O3 and a molecular weight of 607.59 g/mol. Its IUPAC name is 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one
PubChem CID11763373
Molecular FormulaC32H39BrN4O3
Molecular Weight607.59 g/mol
Exact Mass606.22
IUPAC Name2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one
SMILESCCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc(=O)c4cc(CC)ccc4[nH]3)CC2)CC1
InChIInChI=1S/C32H39BrN4O3/c1-4-22-6-11-27-26(20-22)29(38)21-28(34-27)31(39)36-18-14-32(3,15-19-36)37-16-12-24(13-17-37)30(35-40-5-2)23-7-9-25(33)10-8-23/h6-11,20-21,24H,4-5,12-19H2,1-3H3,(H,34,38)/b35-30+
InChIKeyOAMQMCWSDHWYGW-WUZYOQQESA-N
XLogP6.00
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one?
The IUPAC name of 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one (CID 11763373) is 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3cc(=O)c4cc(CC)ccc4[nH]3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one?
The InChIKey is OAMQMCWSDHWYGW-WUZYOQQESA-N. The full InChI is InChI=1S/C32H39BrN4O3/c1-4-22-6-11-27-26(20-22)29(38)21-28(34-27)31(39)36-18-14-32(3,15-19-36)37-16-12-24(13-17-37)30(35-40-5-2)23-7-9-25(33)10-8-23/h6-11,20-21,24H,4-5,12-19H2,1-3H3,(H,34,38)/b35-30+.
What are the key properties of 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one?
2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one has a molecular weight of 607.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-quinolin-4-one is sourced from PubChem (CID 11763373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).