3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one

C47H50N8O4 — CID 118165885

IUPAC3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
SMILESCCN1CCCN(c2ccc3cc(-c4cc5cnc(C)cn5c4)c(=O)oc3c2)CC1.Cc1cn2cc(-c3cc4ccc(N5CCN[C@H](C)C5)cc4oc3=O)cc2c(C)n1
InChIInChI=1S/C24H26N4O2.C23H24N4O2/c1-3-26-7-4-8-27(10-9-26)20-6-5-18-12-22(24(29)30-23(18)13-20)19-11-21-14-25-17(2)15-28(21)16-19;1-14-11-26(7-6-24-14)19-5-4-17-8-20(23(28)29-22(17)10-19)18-9-21-16(3)25-15(2)12-27(21)13-18/h5-6,11-16H,3-4,7-10H2,1-2H3;4-5,8-10,12-14,24H,6-7,11H2,1-3H3/t;14-/m.1/s1
InChIKeyUXLBXZJIHDBUGT-KSLSDJDQSA-N
MW790.97 g/mol
LogP7.47
Rot. Bonds5

About 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one

3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one (PubChem CID 118165885) has the molecular formula C47H50N8O4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
PubChem CID118165885
Molecular FormulaC47H50N8O4
Molecular Weight790.97 g/mol
Exact Mass790.40
IUPAC Name3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one
SMILESCCN1CCCN(c2ccc3cc(-c4cc5cnc(C)cn5c4)c(=O)oc3c2)CC1.Cc1cn2cc(-c3cc4ccc(N5CCN[C@H](C)C5)cc4oc3=O)cc2c(C)n1
InChIInChI=1S/C24H26N4O2.C23H24N4O2/c1-3-26-7-4-8-27(10-9-26)20-6-5-18-12-22(24(29)30-23(18)13-20)19-11-21-14-25-17(2)15-28(21)16-19;1-14-11-26(7-6-24-14)19-5-4-17-8-20(23(28)29-22(17)10-19)18-9-21-16(3)25-15(2)12-27(21)13-18/h5-6,11-16H,3-4,7-10H2,1-2H3;4-5,8-10,12-14,24H,6-7,11H2,1-3H3/t;14-/m.1/s1
InChIKeyUXLBXZJIHDBUGT-KSLSDJDQSA-N
XLogP7.47
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The IUPAC name of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one (CID 118165885) is 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one is CCN1CCCN(c2ccc3cc(-c4cc5cnc(C)cn5c4)c(=O)oc3c2)CC1.Cc1cn2cc(-c3cc4ccc(N5CCN[C@H](C)C5)cc4oc3=O)cc2c(C)n1.
What is the InChIKey of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
The InChIKey is UXLBXZJIHDBUGT-KSLSDJDQSA-N. The full InChI is InChI=1S/C24H26N4O2.C23H24N4O2/c1-3-26-7-4-8-27(10-9-26)20-6-5-18-12-22(24(29)30-23(18)13-20)19-11-21-14-25-17(2)15-28(21)16-19;1-14-11-26(7-6-24-14)19-5-4-17-8-20(23(28)29-22(17)10-19)18-9-21-16(3)25-15(2)12-27(21)13-18/h5-6,11-16H,3-4,7-10H2,1-2H3;4-5,8-10,12-14,24H,6-7,11H2,1-3H3/t;14-/m.1/s1.
What are the key properties of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one?
3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one has a molecular weight of 790.97 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-(4-ethyl-1,4-diazepan-1-yl)-3-(3-methylpyrrolo[1,2-a]pyrazin-7-yl)chromen-2-one is sourced from PubChem (CID 118165885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).