9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C22H28N6O3 — CID 118638453

IUPAC9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNc3nccc4[nH]ncc34)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C22H28N6O3/c1-4-5-10-31-20-18(29)11-15(28-9-8-27(14(2)3)22(30)19(20)28)12-24-21-16-13-25-26-17(16)6-7-23-21/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyJYVOTOBPHFMDAK-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.77
Rot. Bonds8

About 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118638453) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118638453
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNc3nccc4[nH]ncc34)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C22H28N6O3/c1-4-5-10-31-20-18(29)11-15(28-9-8-27(14(2)3)22(30)19(20)28)12-24-21-16-13-25-26-17(16)6-7-23-21/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyJYVOTOBPHFMDAK-UHFFFAOYSA-N
XLogP2.77
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118638453) is 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(c(CNc3nccc4[nH]ncc34)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is JYVOTOBPHFMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-5-10-31-20-18(29)11-15(28-9-8-27(14(2)3)22(30)19(20)28)12-24-21-16-13-25-26-17(16)6-7-23-21/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 424.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-2-propan-2-yl-6-[(1H-pyrazolo[4,5-c]pyridin-4-ylamino)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118638453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).