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

C23H28ClN5O3 — CID 118638407

IUPAC9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CCc3cc4[nH]ncc4c(Cl)n3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C23H28ClN5O3/c1-4-5-10-32-21-19(30)12-16(29-9-8-28(14(2)3)23(31)20(21)29)7-6-15-11-18-17(13-25-27-18)22(24)26-15/h11-14H,4-10H2,1-3H3,(H,25,27)
InChIKeyJCDFXZOURFVLMG-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.60
Rot. Bonds8

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

9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118638407) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118638407
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CCc3cc4[nH]ncc4c(Cl)n3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C23H28ClN5O3/c1-4-5-10-32-21-19(30)12-16(29-9-8-28(14(2)3)23(31)20(21)29)7-6-15-11-18-17(13-25-27-18)22(24)26-15/h11-14H,4-10H2,1-3H3,(H,25,27)
InChIKeyJCDFXZOURFVLMG-UHFFFAOYSA-N
XLogP3.60
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118638407) is 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(c(CCc3cc4[nH]ncc4c(Cl)n3)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is JCDFXZOURFVLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-4-5-10-32-21-19(30)12-16(29-9-8-28(14(2)3)23(31)20(21)29)7-6-15-11-18-17(13-25-27-18)22(24)26-15/h11-14H,4-10H2,1-3H3,(H,25,27).
What are the key properties of 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 457.96 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[2-(4-chloro-1H-pyrazolo[4,5-c]pyridin-6-yl)ethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118638407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).