2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid

C20H16N2O3 — CID 163174433

IUPAC2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid
SMILESO=C(O)C[C@@]1(O)c2ccccc2N2C=Cc3c([nH]c4ccccc34)C21
InChIInChI=1S/C20H16N2O3/c23-17(24)11-20(25)14-6-2-4-8-16(14)22-10-9-13-12-5-1-3-7-15(12)21-18(13)19(20)22/h1-10,19,21,25H,11H2,(H,23,24)/t19?,20-/m1/s1
InChIKeyWRIIXUCFUWNBSC-GFOWMXPYSA-N
MW332.36 g/mol
LogP3.38
Rot. Bonds2

About 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid

2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid (PubChem CID 163174433) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid.

Molecular Properties

Compound Name2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid
PubChem CID163174433
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid
SMILESO=C(O)C[C@@]1(O)c2ccccc2N2C=Cc3c([nH]c4ccccc34)C21
InChIInChI=1S/C20H16N2O3/c23-17(24)11-20(25)14-6-2-4-8-16(14)22-10-9-13-12-5-1-3-7-15(12)21-18(13)19(20)22/h1-10,19,21,25H,11H2,(H,23,24)/t19?,20-/m1/s1
InChIKeyWRIIXUCFUWNBSC-GFOWMXPYSA-N
XLogP3.38
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid?
The IUPAC name of 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid (CID 163174433) is 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid.
What is the SMILES notation for 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid?
The canonical SMILES for 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid is O=C(O)C[C@@]1(O)c2ccccc2N2C=Cc3c([nH]c4ccccc34)C21.
What is the InChIKey of 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid?
The InChIKey is WRIIXUCFUWNBSC-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-17(24)11-20(25)14-6-2-4-8-16(14)22-10-9-13-12-5-1-3-7-15(12)21-18(13)19(20)22/h1-10,19,21,25H,11H2,(H,23,24)/t19?,20-/m1/s1.
What are the key properties of 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid?
2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(20R)-20-hydroxy-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-2(10),4,6,8,11,14,16,18-octaen-20-yl]acetic acid is sourced from PubChem (CID 163174433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).