1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

C20H23N5O4 — CID 141148917

IUPAC1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1n[nH]c2ccc(NC(=O)C3(C(=O)O)CC3)cc12)N1CCN2CCC1CC2
InChIInChI=1S/C20H23N5O4/c26-17(25-10-9-24-7-3-13(25)4-8-24)16-14-11-12(1-2-15(14)22-23-16)21-18(27)20(5-6-20)19(28)29/h1-2,11,13H,3-10H2,(H,21,27)(H,22,23)(H,28,29)
InChIKeyBISRJLMNXUFKDG-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.29
Rot. Bonds4

About 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 141148917) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID141148917
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1n[nH]c2ccc(NC(=O)C3(C(=O)O)CC3)cc12)N1CCN2CCC1CC2
InChIInChI=1S/C20H23N5O4/c26-17(25-10-9-24-7-3-13(25)4-8-24)16-14-11-12(1-2-15(14)22-23-16)21-18(27)20(5-6-20)19(28)29/h1-2,11,13H,3-10H2,(H,21,27)(H,22,23)(H,28,29)
InChIKeyBISRJLMNXUFKDG-UHFFFAOYSA-N
XLogP1.29
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 141148917) is 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(c1n[nH]c2ccc(NC(=O)C3(C(=O)O)CC3)cc12)N1CCN2CCC1CC2.
What is the InChIKey of 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BISRJLMNXUFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c26-17(25-10-9-24-7-3-13(25)4-8-24)16-14-11-12(1-2-15(14)22-23-16)21-18(27)20(5-6-20)19(28)29/h1-2,11,13H,3-10H2,(H,21,27)(H,22,23)(H,28,29).
What are the key properties of 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-1H-indazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 141148917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).