N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide

C35H31Cl4N5O5 — CID 87629927

IUPACN-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(Cl)cnc2Cl)c2cccnc12.COc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NO)cc1OC1CCCC1
InChIInChI=1S/C19H20Cl2N2O3.C16H11Cl2N3O2/c1-25-16-7-6-13(11-17(16)26-14-4-2-3-5-14)15(23-24)8-12-9-18(20)22-19(21)10-12;1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h6-7,9-11,14,24H,2-5,8H2,1H3;2-8H,1H3,(H,21,22)
InChIKeyTXWOTQIBMFXTSH-UHFFFAOYSA-N
MW743.48 g/mol
LogP9.34
Rot. Bonds9

About N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide

N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide (PubChem CID 87629927) has the molecular formula C35H31Cl4N5O5 and a molecular weight of 743.48 g/mol. Its IUPAC name is N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide
PubChem CID87629927
Molecular FormulaC35H31Cl4N5O5
Molecular Weight743.48 g/mol
Exact Mass741.11
IUPAC NameN-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(Cl)cnc2Cl)c2cccnc12.COc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NO)cc1OC1CCCC1
InChIInChI=1S/C19H20Cl2N2O3.C16H11Cl2N3O2/c1-25-16-7-6-13(11-17(16)26-14-4-2-3-5-14)15(23-24)8-12-9-18(20)22-19(21)10-12;1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h6-7,9-11,14,24H,2-5,8H2,1H3;2-8H,1H3,(H,21,22)
InChIKeyTXWOTQIBMFXTSH-UHFFFAOYSA-N
XLogP9.34
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.48
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide?
The IUPAC name of N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide (CID 87629927) is N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide.
What is the SMILES notation for N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide?
The canonical SMILES for N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide is COc1ccc(C(=O)Nc2cc(Cl)cnc2Cl)c2cccnc12.COc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NO)cc1OC1CCCC1.
What is the InChIKey of N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide?
The InChIKey is TXWOTQIBMFXTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3.C16H11Cl2N3O2/c1-25-16-7-6-13(11-17(16)26-14-4-2-3-5-14)15(23-24)8-12-9-18(20)22-19(21)10-12;1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h6-7,9-11,14,24H,2-5,8H2,1H3;2-8H,1H3,(H,21,22).
What are the key properties of N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide?
N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide has a molecular weight of 743.48 g/mol, XLogP of 9.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide is sourced from PubChem (CID 87629927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).