N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

About N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 137475508) has the molecular formula C34H32ClN5O7 and a molecular weight of 658.11 g/mol. Its IUPAC name is N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name	N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID	137475508
Molecular Formula	C34H32ClN5O7
Molecular Weight	658.11 g/mol
Exact Mass	657.20
IUPAC Name	N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILES	Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)CCl)c2)c(=O)n(C)c1
InChI	InChI=1S/C34H32ClN5O7/c1-20-24(4-3-5-26(20)38-32(42)21-6-9-29-30(15-21)47-19-46-29)22-14-28(34(44)39(2)18-22)36-23-7-8-25(27(16-23)37-31(41)17-35)33(43)40-10-12-45-13-11-40/h3-9,14-16,18,36H,10-13,17,19H2,1-2H3,(H,37,41)(H,38,42)
InChIKey	BNHDYQCYOHRMFT-UHFFFAOYSA-N
XLogP	4.74
TPSA	140.23 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 137475508) is N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)c(NC(=O)CCl)c2)c(=O)n(C)c1.

What is the InChIKey of N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is BNHDYQCYOHRMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O7/c1-20-24(4-3-5-26(20)38-32(42)21-6-9-29-30(15-21)47-19-46-29)22-14-28(34(44)39(2)18-22)36-23-7-8-25(27(16-23)37-31(41)17-35)33(43)40-10-12-45-13-11-40/h3-9,14-16,18,36H,10-13,17,19H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 658.11 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(morpholine-4-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 137475508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).