[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium

C24H30N5O4+ — CID 163503729

IUPAC[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)[OH2+])c1
InChIInChI=1S/C24H29N5O4/c1-3-20-18(13-25-23(30)15-6-5-7-16(12-15)24(31)32)21(27-17-8-10-33-11-9-17)19-14-26-29(4-2)22(19)28-20/h5-7,12,14,17H,3-4,8-11,13H2,1-2H3,(H,25,30)(H,27,28)(H,31,32)/p+1
InChIKeyCWVZKOLOOQDAKE-UHFFFAOYSA-O
MW452.54 g/mol
LogP2.40
Rot. Bonds8

About [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium

[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium (PubChem CID 163503729) has the molecular formula C24H30N5O4+ and a molecular weight of 452.54 g/mol. Its IUPAC name is [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium.

Molecular Properties

Compound Name[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
PubChem CID163503729
Molecular FormulaC24H30N5O4+
Molecular Weight452.54 g/mol
Exact Mass452.23
IUPAC Name[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)[OH2+])c1
InChIInChI=1S/C24H29N5O4/c1-3-20-18(13-25-23(30)15-6-5-7-16(12-15)24(31)32)21(27-17-8-10-33-11-9-17)19-14-26-29(4-2)22(19)28-20/h5-7,12,14,17H,3-4,8-11,13H2,1-2H3,(H,25,30)(H,27,28)(H,31,32)/p+1
InChIKeyCWVZKOLOOQDAKE-UHFFFAOYSA-O
XLogP2.40
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium?
The IUPAC name of [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium (CID 163503729) is [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium.
What is the SMILES notation for [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium?
The canonical SMILES for [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)[OH2+])c1.
What is the InChIKey of [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium?
The InChIKey is CWVZKOLOOQDAKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O4/c1-3-20-18(13-25-23(30)15-6-5-7-16(12-15)24(31)32)21(27-17-8-10-33-11-9-17)19-14-26-29(4-2)22(19)28-20/h5-7,12,14,17H,3-4,8-11,13H2,1-2H3,(H,25,30)(H,27,28)(H,31,32)/p+1.
What are the key properties of [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium?
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium has a molecular weight of 452.54 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium is sourced from PubChem (CID 163503729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).