3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C25H30N6O3 — CID 145183206

IUPAC3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(N)=O)c3n2)CC1(C)C.c1ccc2c(c1)CCOC2
InChIInChI=1S/C16H20N6O2.C9H10O/c1-4-12(23)22-6-5-21(9-16(22,2)3)11-8-19-15-13(20-11)10(7-18-15)14(17)24;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8H,1,5-6,9H2,2-3H3,(H2,17,24)(H,18,19);1-4H,5-7H2
InChIKeyOENQPDIQVPXBHV-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.43
Rot. Bonds3

About 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 145183206) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID145183206
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(c2cnc3[nH]cc(C(N)=O)c3n2)CC1(C)C.c1ccc2c(c1)CCOC2
InChIInChI=1S/C16H20N6O2.C9H10O/c1-4-12(23)22-6-5-21(9-16(22,2)3)11-8-19-15-13(20-11)10(7-18-15)14(17)24;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8H,1,5-6,9H2,2-3H3,(H2,17,24)(H,18,19);1-4H,5-7H2
InChIKeyOENQPDIQVPXBHV-UHFFFAOYSA-N
XLogP2.43
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 145183206) is 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCN(c2cnc3[nH]cc(C(N)=O)c3n2)CC1(C)C.c1ccc2c(c1)CCOC2.
What is the InChIKey of 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is OENQPDIQVPXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C9H10O/c1-4-12(23)22-6-5-21(9-16(22,2)3)11-8-19-15-13(20-11)10(7-18-15)14(17)24;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8H,1,5-6,9H2,2-3H3,(H2,17,24)(H,18,19);1-4H,5-7H2.
What are the key properties of 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromene;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 145183206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).