1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C27H32N4O3 — CID 4835721

IUPAC1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)CCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIInChI=1S/C27H32N4O3/c1-19(2)9-8-14-31-25(33)27(24(32)28-26(31)34)17-20-10-6-7-13-22(20)30-16-15-29(18-23(27)30)21-11-4-3-5-12-21/h3-7,10-13,19,23H,8-9,14-18H2,1-2H3,(H,28,32,34)
InChIKeyPMVUZFUMRLDTSC-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.44
Rot. Bonds5

About 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4835721) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4835721
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCC(C)CCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIInChI=1S/C27H32N4O3/c1-19(2)9-8-14-31-25(33)27(24(32)28-26(31)34)17-20-10-6-7-13-22(20)30-16-15-29(18-23(27)30)21-11-4-3-5-12-21/h3-7,10-13,19,23H,8-9,14-18H2,1-2H3,(H,28,32,34)
InChIKeyPMVUZFUMRLDTSC-UHFFFAOYSA-N
XLogP3.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.44
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 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4835721) is 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CC(C)CCCN1C(=O)NC(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O.
What is the InChIKey of 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is PMVUZFUMRLDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19(2)9-8-14-31-25(33)27(24(32)28-26(31)34)17-20-10-6-7-13-22(20)30-16-15-29(18-23(27)30)21-11-4-3-5-12-21/h3-7,10-13,19,23H,8-9,14-18H2,1-2H3,(H,28,32,34).
What are the key properties of 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 460.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4835721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).