2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide

C24H23ClN4O4 — CID 4901914

IUPAC2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCCC32)C1=O
InChIInChI=1S/C24H23ClN4O4/c1-27-21(31)24(22(32)28(2)23(27)33)13-14-12-15(9-10-18(14)29-11-5-8-19(24)29)26-20(30)16-6-3-4-7-17(16)25/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,26,30)
InChIKeyPSJYUHXTLLVPJW-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.15
Rot. Bonds2

About 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide

2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide (PubChem CID 4901914) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide
PubChem CID4901914
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCCC32)C1=O
InChIInChI=1S/C24H23ClN4O4/c1-27-21(31)24(22(32)28(2)23(27)33)13-14-12-15(9-10-18(14)29-11-5-8-19(24)29)26-20(30)16-6-3-4-7-17(16)25/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,26,30)
InChIKeyPSJYUHXTLLVPJW-UHFFFAOYSA-N
XLogP3.15
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide?
The IUPAC name of 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide (CID 4901914) is 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide?
The canonical SMILES for 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide is CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCCC32)C1=O.
What is the InChIKey of 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide?
The InChIKey is PSJYUHXTLLVPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-27-21(31)24(22(32)28(2)23(27)33)13-14-12-15(9-10-18(14)29-11-5-8-19(24)29)26-20(30)16-6-3-4-7-17(16)25/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,26,30).
What are the key properties of 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide?
2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide has a molecular weight of 466.93 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)benzamide is sourced from PubChem (CID 4901914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).