7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one

C27H29F3N4O4S — CID 167071172

IUPAC7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCSNc1ccc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCNC(C)C5)ccc34)C2)cc1OC(F)(F)F
InChIInChI=1S/C27H29F3N4O4S/c1-15-13-33(11-9-31-15)22-7-5-19-18-8-10-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(32-39-3)23(12-17)38-27(28,29)30/h4-7,12,15,31-32H,8-11,13-14H2,1-3H3
InChIKeyOIYACBUJWQPRSK-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.69
Rot. Bonds5

About 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one

7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (PubChem CID 167071172) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.

Molecular Properties

Compound Name7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
PubChem CID167071172
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCSNc1ccc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCNC(C)C5)ccc34)C2)cc1OC(F)(F)F
InChIInChI=1S/C27H29F3N4O4S/c1-15-13-33(11-9-31-15)22-7-5-19-18-8-10-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(32-39-3)23(12-17)38-27(28,29)30/h4-7,12,15,31-32H,8-11,13-14H2,1-3H3
InChIKeyOIYACBUJWQPRSK-UHFFFAOYSA-N
XLogP4.69
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The IUPAC name of 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (CID 167071172) is 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.
What is the SMILES notation for 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The canonical SMILES for 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is CSNc1ccc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCNC(C)C5)ccc34)C2)cc1OC(F)(F)F.
What is the InChIKey of 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The InChIKey is OIYACBUJWQPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-15-13-33(11-9-31-15)22-7-5-19-18-8-10-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(32-39-3)23(12-17)38-27(28,29)30/h4-7,12,15,31-32H,8-11,13-14H2,1-3H3.
What are the key properties of 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one has a molecular weight of 562.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is sourced from PubChem (CID 167071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).