(3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C25H27N5O5S — CID 41067672

About (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

(3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 41067672) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 41067672
• Molecular Formula: C25H27N5O5S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.17
• IUPAC Name: (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• SMILES: CC(C)N1C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S
• InChI: InChI=1S/C25H27N5O5S/c1-13(2)30-20(32)16(19(31)26-23(30)36)11-14-7-8-17-15(10-14)12-25(18-6-5-9-29(17)18)21(33)27(3)24(35)28(4)22(25)34/h7-8,10-11,13,18H,5-6,9,12H2,1-4H3,(H,26,31,36)/b16-11-/t18-/m1/s1
• InChIKey: VELALLOJOQHTHP-MUMAZLPKSA-N
• XLogP: 1.28
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 41067672) is (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is CC(C)N1C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S.

What is the InChIKey of (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is VELALLOJOQHTHP-MUMAZLPKSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-13(2)30-20(32)16(19(31)26-23(30)36)11-14-7-8-17-15(10-14)12-25(18-6-5-9-29(17)18)21(33)27(3)24(35)28(4)22(25)34/h7-8,10-11,13,18H,5-6,9,12H2,1-4H3,(H,26,31,36)/b16-11-/t18-/m1/s1.

What are the key properties of (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?

(3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 509.59 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 41067672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).