N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C34H35N3O5 — CID 3213541

IUPACN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C34H35N3O5/c1-40-28-13-9-23(10-14-28)22-37(34(39)26-12-16-30-31(21-26)42-19-18-41-30)32(33(38)36-27-7-3-2-4-8-27)25-11-15-29-24(20-25)6-5-17-35-29/h5-6,9-17,20-21,27,32H,2-4,7-8,18-19,22H2,1H3,(H,36,38)
InChIKeyKKNAKXNPQYCUMM-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.85
Rot. Bonds8

About N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3213541) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3213541
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C34H35N3O5/c1-40-28-13-9-23(10-14-28)22-37(34(39)26-12-16-30-31(21-26)42-19-18-41-30)32(33(38)36-27-7-3-2-4-8-27)25-11-15-29-24(20-25)6-5-17-35-29/h5-6,9-17,20-21,27,32H,2-4,7-8,18-19,22H2,1H3,(H,36,38)
InChIKeyKKNAKXNPQYCUMM-UHFFFAOYSA-N
XLogP5.85
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3213541) is N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KKNAKXNPQYCUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-40-28-13-9-23(10-14-28)22-37(34(39)26-12-16-30-31(21-26)42-19-18-41-30)32(33(38)36-27-7-3-2-4-8-27)25-11-15-29-24(20-25)6-5-17-35-29/h5-6,9-17,20-21,27,32H,2-4,7-8,18-19,22H2,1H3,(H,36,38).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-quinolin-6-ylethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3213541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).