(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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

C24H26N2O5 — CID 90231267

IUPAC(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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
SMILESO=C(O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C24H26N2O5/c27-16-4-3-14-8-20-24(31)10-15-7-17(22(29)30)21(28)25-19(15)11-23(24,18(14)9-16)5-6-26(20)12-13-1-2-13/h3-4,7,9,13,20,27,31H,1-2,5-6,8,10-12H2,(H,25,28)(H,29,30)/t20-,23-,24-/m1/s1
InChIKeyNNNIHKLLFQJIML-AGILITTLSA-N
MW422.48 g/mol
LogP1.59
Rot. Bonds3

About (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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

(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 90231267) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 CID90231267
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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
SMILESO=C(O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C24H26N2O5/c27-16-4-3-14-8-20-24(31)10-15-7-17(22(29)30)21(28)25-19(15)11-23(24,18(14)9-16)5-6-26(20)12-13-1-2-13/h3-4,7,9,13,20,27,31H,1-2,5-6,8,10-12H2,(H,25,28)(H,29,30)/t20-,23-,24-/m1/s1
InChIKeyNNNIHKLLFQJIML-AGILITTLSA-N
XLogP1.59
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 90231267) is (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 O=C(O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.
What is the InChIKey of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 NNNIHKLLFQJIML-AGILITTLSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-16-4-3-14-8-20-24(31)10-15-7-17(22(29)30)21(28)25-19(15)11-23(24,18(14)9-16)5-6-26(20)12-13-1-2-13/h3-4,7,9,13,20,27,31H,1-2,5-6,8,10-12H2,(H,25,28)(H,29,30)/t20-,23-,24-/m1/s1.
What are the key properties of (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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?
(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 422.48 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 90231267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).