(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

C21H23N3O4 — CID 91826426

IUPAC(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESCN1CC[C@]23CC4=NC(=O)C(C(N)=O)=CC4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H23N3O4/c1-24-5-4-20-10-16-12(6-14(18(22)26)19(27)23-16)9-21(20,28)17(24)7-11-2-3-13(25)8-15(11)20/h2-3,6,8,12,17,25,28H,4-5,7,9-10H2,1H3,(H2,22,26)/t12?,17-,20-,21-/m1/s1
InChIKeyYHTFLPJVTVJJSR-CRFZSDTQSA-N
MW381.43 g/mol
LogP0.42
Rot. Bonds1

About (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 91826426) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
PubChem CID91826426
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESCN1CC[C@]23CC4=NC(=O)C(C(N)=O)=CC4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H23N3O4/c1-24-5-4-20-10-16-12(6-14(18(22)26)19(27)23-16)9-21(20,28)17(24)7-11-2-3-13(25)8-15(11)20/h2-3,6,8,12,17,25,28H,4-5,7,9-10H2,1H3,(H2,22,26)/t12?,17-,20-,21-/m1/s1
InChIKeyYHTFLPJVTVJJSR-CRFZSDTQSA-N
XLogP0.42
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (CID 91826426) is (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is CN1CC[C@]23CC4=NC(=O)C(C(N)=O)=CC4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is YHTFLPJVTVJJSR-CRFZSDTQSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24-5-4-20-10-16-12(6-14(18(22)26)19(27)23-16)9-21(20,28)17(24)7-11-2-3-13(25)8-15(11)20/h2-3,6,8,12,17,25,28H,4-5,7,9-10H2,1H3,(H2,22,26)/t12?,17-,20-,21-/m1/s1.
What are the key properties of (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
(1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 91826426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).