5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one

C24H29N7O2 — CID 71680621

IUPAC5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
SMILESCCN1C(=O)C2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21
InChIInChI=1S/C24H29N7O2/c1-4-30-20-13-25-24(28-22(20)31-11-7-5-6-8-19(31)23(30)32)27-17-9-10-18(21(12-17)33-3)29-14-16(2)26-15-29/h9-10,12-15,19H,4-8,11H2,1-3H3,(H,25,27,28)
InChIKeyJRIOARNEVPTSKL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.84
Rot. Bonds5

About 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one

5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one (PubChem CID 71680621) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
PubChem CID71680621
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
SMILESCCN1C(=O)C2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21
InChIInChI=1S/C24H29N7O2/c1-4-30-20-13-25-24(28-22(20)31-11-7-5-6-8-19(31)23(30)32)27-17-9-10-18(21(12-17)33-3)29-14-16(2)26-15-29/h9-10,12-15,19H,4-8,11H2,1-3H3,(H,25,27,28)
InChIKeyJRIOARNEVPTSKL-UHFFFAOYSA-N
XLogP3.84
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The IUPAC name of 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one (CID 71680621) is 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one.
What is the SMILES notation for 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The canonical SMILES for 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one is CCN1C(=O)C2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21.
What is the InChIKey of 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
The InChIKey is JRIOARNEVPTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-4-30-20-13-25-24(28-22(20)31-11-7-5-6-8-19(31)23(30)32)27-17-9-10-18(21(12-17)33-3)29-14-16(2)26-15-29/h9-10,12-15,19H,4-8,11H2,1-3H3,(H,25,27,28).
What are the key properties of 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one?
5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one has a molecular weight of 447.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one is sourced from PubChem (CID 71680621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).