(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide

C35H38N6O3 — CID 145057590

IUPAC(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide
SMILESCCC/C=C\C=N/C(C)=C(C(=O)NC(C)c1oc2cccc(/C=C/c3cnn(C)c3)c2c(=O)c1-c1ccccc1)/C(N)=N/C
InChIInChI=1S/C35H38N6O3/c1-6-7-8-12-20-38-23(2)29(34(36)37-4)35(43)40-24(3)33-31(26-14-10-9-11-15-26)32(42)30-27(16-13-17-28(30)44-33)19-18-25-21-39-41(5)22-25/h8-22,24H,6-7H2,1-5H3,(H2,36,37)(H,40,43)/b12-8-,19-18+,29-23-,38-20-
InChIKeyKGJKNLFMVFUZFS-KSBOQWIUSA-N
MW590.73 g/mol
LogP6.23
Rot. Bonds11

About (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide

(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide (PubChem CID 145057590) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide
PubChem CID145057590
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Name(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide
SMILESCCC/C=C\C=N/C(C)=C(C(=O)NC(C)c1oc2cccc(/C=C/c3cnn(C)c3)c2c(=O)c1-c1ccccc1)/C(N)=N/C
InChIInChI=1S/C35H38N6O3/c1-6-7-8-12-20-38-23(2)29(34(36)37-4)35(43)40-24(3)33-31(26-14-10-9-11-15-26)32(42)30-27(16-13-17-28(30)44-33)19-18-25-21-39-41(5)22-25/h8-22,24H,6-7H2,1-5H3,(H2,36,37)(H,40,43)/b12-8-,19-18+,29-23-,38-20-
InChIKeyKGJKNLFMVFUZFS-KSBOQWIUSA-N
XLogP6.23
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide?
The IUPAC name of (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide (CID 145057590) is (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide.
What is the SMILES notation for (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide?
The canonical SMILES for (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide is CCC/C=C\C=N/C(C)=C(C(=O)NC(C)c1oc2cccc(/C=C/c3cnn(C)c3)c2c(=O)c1-c1ccccc1)/C(N)=N/C.
What is the InChIKey of (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide?
The InChIKey is KGJKNLFMVFUZFS-KSBOQWIUSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-6-7-8-12-20-38-23(2)29(34(36)37-4)35(43)40-24(3)33-31(26-14-10-9-11-15-26)32(42)30-27(16-13-17-28(30)44-33)19-18-25-21-39-41(5)22-25/h8-22,24H,6-7H2,1-5H3,(H2,36,37)(H,40,43)/b12-8-,19-18+,29-23-,38-20-.
What are the key properties of (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide?
(Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide has a molecular weight of 590.73 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(Z)-hex-2-enylidene]amino]-2-(N'-methylcarbamimidoyl)-N-[1-[5-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-4-oxo-3-phenylchromen-2-yl]ethyl]but-2-enamide is sourced from PubChem (CID 145057590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).