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

C24H32ClN7O3 — CID 118638460

IUPAC9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNCCNc3cc4[nH]ncc4c(Cl)n3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C24H32ClN7O3/c1-4-5-10-35-22-19(33)11-16(32-9-8-31(15(2)3)24(34)21(22)32)13-26-6-7-27-20-12-18-17(14-28-30-18)23(25)29-20/h11-12,14-15,26H,4-10,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyLPNSHNCSELHQJD-UHFFFAOYSA-N
MW502.02 g/mol
LogP3.02
Rot. Bonds11

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

9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118638460) has the molecular formula C24H32ClN7O3 and a molecular weight of 502.02 g/mol. Its IUPAC name is 9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118638460
Molecular FormulaC24H32ClN7O3
Molecular Weight502.02 g/mol
Exact Mass501.23
IUPAC Name9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCCCCOc1c2n(c(CNCCNc3cc4[nH]ncc4c(Cl)n3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C24H32ClN7O3/c1-4-5-10-35-22-19(33)11-16(32-9-8-31(15(2)3)24(34)21(22)32)13-26-6-7-27-20-12-18-17(14-28-30-18)23(25)29-20/h11-12,14-15,26H,4-10,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyLPNSHNCSELHQJD-UHFFFAOYSA-N
XLogP3.02
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118638460) is 9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CCCCOc1c2n(c(CNCCNc3cc4[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[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is LPNSHNCSELHQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O3/c1-4-5-10-35-22-19(33)11-16(32-9-8-31(15(2)3)24(34)21(22)32)13-26-6-7-27-20-12-18-17(14-28-30-18)23(25)29-20/h11-12,14-15,26H,4-10,13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 502.02 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118638460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).