[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid

C20H23N7O3 — CID 150497606

IUPAC[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid
SMILESNc1cc(C(=O)Nc2ccc3cn[nH]c3c2)c(N2CCC(NC(=O)O)CC2)cc1N
InChIInChI=1S/C20H23N7O3/c21-15-8-14(19(28)24-13-2-1-11-10-23-26-17(11)7-13)18(9-16(15)22)27-5-3-12(4-6-27)25-20(29)30/h1-2,7-10,12,25H,3-6,21-22H2,(H,23,26)(H,24,28)(H,29,30)
InChIKeyHXDAZFOGLWWJST-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.22
Rot. Bonds4

About [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid

[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid (PubChem CID 150497606) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid
PubChem CID150497606
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid
SMILESNc1cc(C(=O)Nc2ccc3cn[nH]c3c2)c(N2CCC(NC(=O)O)CC2)cc1N
InChIInChI=1S/C20H23N7O3/c21-15-8-14(19(28)24-13-2-1-11-10-23-26-17(11)7-13)18(9-16(15)22)27-5-3-12(4-6-27)25-20(29)30/h1-2,7-10,12,25H,3-6,21-22H2,(H,23,26)(H,24,28)(H,29,30)
InChIKeyHXDAZFOGLWWJST-UHFFFAOYSA-N
XLogP2.22
TPSA162.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid (CID 150497606) is [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid is Nc1cc(C(=O)Nc2ccc3cn[nH]c3c2)c(N2CCC(NC(=O)O)CC2)cc1N.
What is the InChIKey of [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid?
The InChIKey is HXDAZFOGLWWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c21-15-8-14(19(28)24-13-2-1-11-10-23-26-17(11)7-13)18(9-16(15)22)27-5-3-12(4-6-27)25-20(29)30/h1-2,7-10,12,25H,3-6,21-22H2,(H,23,26)(H,24,28)(H,29,30).
What are the key properties of [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid?
[1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid has a molecular weight of 409.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,5-diamino-2-(1H-indazol-6-ylcarbamoyl)phenyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 150497606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).