3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one

C26H29N5O3 — CID 123866673

IUPAC3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CC6CCCN(CCO)C6C5)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C26H29N5O3/c1-16-12-31-14-22(28-25(31)17(2)27-16)21-10-18-5-6-20(11-24(18)34-26(21)33)30-13-19-4-3-7-29(8-9-32)23(19)15-30/h5-6,10-12,14,19,23,32H,3-4,7-9,13,15H2,1-2H3
InChIKeyXQLYQNYVCHGSBO-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.01
Rot. Bonds4

About 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one

3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one (PubChem CID 123866673) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one
PubChem CID123866673
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CC6CCCN(CCO)C6C5)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C26H29N5O3/c1-16-12-31-14-22(28-25(31)17(2)27-16)21-10-18-5-6-20(11-24(18)34-26(21)33)30-13-19-4-3-7-29(8-9-32)23(19)15-30/h5-6,10-12,14,19,23,32H,3-4,7-9,13,15H2,1-2H3
InChIKeyXQLYQNYVCHGSBO-UHFFFAOYSA-N
XLogP3.01
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one?
The IUPAC name of 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one (CID 123866673) is 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one.
What is the SMILES notation for 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one?
The canonical SMILES for 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one is Cc1cn2cc(-c3cc4ccc(N5CC6CCCN(CCO)C6C5)cc4oc3=O)nc2c(C)n1.
What is the InChIKey of 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one?
The InChIKey is XQLYQNYVCHGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-12-31-14-22(28-25(31)17(2)27-16)21-10-18-5-6-20(11-24(18)34-26(21)33)30-13-19-4-3-7-29(8-9-32)23(19)15-30/h5-6,10-12,14,19,23,32H,3-4,7-9,13,15H2,1-2H3.
What are the key properties of 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one?
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[1-(2-hydroxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]chromen-2-one is sourced from PubChem (CID 123866673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).