(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid

C22H24N2O4 — CID 134454497

IUPAC(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
SMILESCOc1ccc2c(c1)C13CCN(C)[C@H](C2)[C@@H]1Cc1cc(C(=O)O)c(=O)[nH]c1C3
InChIInChI=1S/C22H24N2O4/c1-24-6-5-22-11-18-13(7-15(21(26)27)20(25)23-18)8-17(22)19(24)9-12-3-4-14(28-2)10-16(12)22/h3-4,7,10,17,19H,5-6,8-9,11H2,1-2H3,(H,23,25)(H,26,27)/t17-,19+,22?/m0/s1
InChIKeyJNQVAFJNCIUSMM-IQOYXIRXSA-N
MW380.44 g/mol
LogP1.99
Rot. Bonds2

About (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid

(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid (PubChem CID 134454497) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid.

Molecular Properties

Compound Name(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
PubChem CID134454497
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
SMILESCOc1ccc2c(c1)C13CCN(C)[C@H](C2)[C@@H]1Cc1cc(C(=O)O)c(=O)[nH]c1C3
InChIInChI=1S/C22H24N2O4/c1-24-6-5-22-11-18-13(7-15(21(26)27)20(25)23-18)8-17(22)19(24)9-12-3-4-14(28-2)10-16(12)22/h3-4,7,10,17,19H,5-6,8-9,11H2,1-2H3,(H,23,25)(H,26,27)/t17-,19+,22?/m0/s1
InChIKeyJNQVAFJNCIUSMM-IQOYXIRXSA-N
XLogP1.99
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The IUPAC name of (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid (CID 134454497) is (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid.
What is the SMILES notation for (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The canonical SMILES for (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid is COc1ccc2c(c1)C13CCN(C)[C@H](C2)[C@@H]1Cc1cc(C(=O)O)c(=O)[nH]c1C3.
What is the InChIKey of (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The InChIKey is JNQVAFJNCIUSMM-IQOYXIRXSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24-6-5-22-11-18-13(7-15(21(26)27)20(25)23-18)8-17(22)19(24)9-12-3-4-14(28-2)10-16(12)22/h3-4,7,10,17,19H,5-6,8-9,11H2,1-2H3,(H,23,25)(H,26,27)/t17-,19+,22?/m0/s1.
What are the key properties of (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
(10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid is sourced from PubChem (CID 134454497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).