6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C21H27N5O3 — CID 4974792

IUPAC6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C21H27N5O3/c1-15-6-4-7-26-18(15)22-19-16(20(26)27)14-17(25(19)8-5-13-29-3)21(28)24-11-9-23(2)10-12-24/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyBSADQQFFGVNCGL-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.38
Rot. Bonds5

About 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4974792) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4974792
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCCn1c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C21H27N5O3/c1-15-6-4-7-26-18(15)22-19-16(20(26)27)14-17(25(19)8-5-13-29-3)21(28)24-11-9-23(2)10-12-24/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyBSADQQFFGVNCGL-UHFFFAOYSA-N
XLogP1.38
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4974792) is 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COCCCn1c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is BSADQQFFGVNCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15-6-4-7-26-18(15)22-19-16(20(26)27)14-17(25(19)8-5-13-29-3)21(28)24-11-9-23(2)10-12-24/h4,6-7,14H,5,8-13H2,1-3H3.
What are the key properties of 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-10-methyl-5-(4-methylpiperazine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4974792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).