[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid

C23H25N5O3 — CID 67230632

IUPAC[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(N(Cc3ccccc3)C(=O)O)cc12
InChIInChI=1S/C23H25N5O3/c29-22(24-20-14-27-10-8-16(20)9-11-27)21-18-12-17(6-7-19(18)25-26-21)28(23(30)31)13-15-4-2-1-3-5-15/h1-7,12,16,20H,8-11,13-14H2,(H,24,29)(H,25,26)(H,30,31)/t20-/m1/s1
InChIKeyNZJSQZXGCXZGKO-HXUWFJFHSA-N
MW419.49 g/mol
LogP3.07
Rot. Bonds5

About [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid

[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid (PubChem CID 67230632) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
PubChem CID67230632
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(N(Cc3ccccc3)C(=O)O)cc12
InChIInChI=1S/C23H25N5O3/c29-22(24-20-14-27-10-8-16(20)9-11-27)21-18-12-17(6-7-19(18)25-26-21)28(23(30)31)13-15-4-2-1-3-5-15/h1-7,12,16,20H,8-11,13-14H2,(H,24,29)(H,25,26)(H,30,31)/t20-/m1/s1
InChIKeyNZJSQZXGCXZGKO-HXUWFJFHSA-N
XLogP3.07
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid?
The IUPAC name of [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid (CID 67230632) is [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid.
What is the SMILES notation for [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid?
The canonical SMILES for [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid is O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccc(N(Cc3ccccc3)C(=O)O)cc12.
What is the InChIKey of [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid?
The InChIKey is NZJSQZXGCXZGKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-22(24-20-14-27-10-8-16(20)9-11-27)21-18-12-17(6-7-19(18)25-26-21)28(23(30)31)13-15-4-2-1-3-5-15/h1-7,12,16,20H,8-11,13-14H2,(H,24,29)(H,25,26)(H,30,31)/t20-/m1/s1.
What are the key properties of [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid?
[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid has a molecular weight of 419.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid is sourced from PubChem (CID 67230632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).