9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione

C28H29N5O4 — CID 122183148

IUPAC9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
SMILESCC(C)C1(n2cc(-c3ccccc3)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O
InChIInChI=1S/C28H29N5O4/c1-18(2)28(33-17-23(29-30-33)19-7-5-4-6-8-19)27(35)21-15-20-9-10-24(34)36-25(20)22(26(21)37-28)16-32-13-11-31(3)12-14-32/h4-10,15,17-18H,11-14,16H2,1-3H3
InChIKeyDCTPQJYAGAPANO-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.38
Rot. Bonds5

About 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione

9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione (PubChem CID 122183148) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione.

Molecular Properties

Compound Name9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
PubChem CID122183148
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione
SMILESCC(C)C1(n2cc(-c3ccccc3)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O
InChIInChI=1S/C28H29N5O4/c1-18(2)28(33-17-23(29-30-33)19-7-5-4-6-8-19)27(35)21-15-20-9-10-24(34)36-25(20)22(26(21)37-28)16-32-13-11-31(3)12-14-32/h4-10,15,17-18H,11-14,16H2,1-3H3
InChIKeyDCTPQJYAGAPANO-UHFFFAOYSA-N
XLogP3.38
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione (CID 122183148) is 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione.
What is the SMILES notation for 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The canonical SMILES for 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione is CC(C)C1(n2cc(-c3ccccc3)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O.
What is the InChIKey of 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
The InChIKey is DCTPQJYAGAPANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-18(2)28(33-17-23(29-30-33)19-7-5-4-6-8-19)27(35)21-15-20-9-10-24(34)36-25(20)22(26(21)37-28)16-32-13-11-31(3)12-14-32/h4-10,15,17-18H,11-14,16H2,1-3H3.
What are the key properties of 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione?
9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione has a molecular weight of 499.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylpiperazin-1-yl)methyl]-2-(4-phenyltriazol-1-yl)-2-propan-2-ylfuro[3,2-g]chromene-3,7-dione is sourced from PubChem (CID 122183148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).