(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

C21H21N3O4 — CID 126490008

IUPAC(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESCN1CC23C[C@@]4(Cc5[nH]c(=O)c(C(N)=O)cc5C[C@@]4(O)[C@H]12)c1cc(O)ccc13
InChIInChI=1S/C21H21N3O4/c1-24-9-19-8-20(14-5-11(25)2-3-13(14)19)7-15-10(6-21(20,28)18(19)24)4-12(16(22)26)17(27)23-15/h2-5,18,25,28H,6-9H2,1H3,(H2,22,26)(H,23,27)/t18-,19?,20+,21-/m1/s1
InChIKeyXACHKQQBZVWHMR-AQVYBEIESA-N
MW379.42 g/mol
LogP-0.08
Rot. Bonds1

About (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (PubChem CID 126490008) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
PubChem CID126490008
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESCN1CC23C[C@@]4(Cc5[nH]c(=O)c(C(N)=O)cc5C[C@@]4(O)[C@H]12)c1cc(O)ccc13
InChIInChI=1S/C21H21N3O4/c1-24-9-19-8-20(14-5-11(25)2-3-13(14)19)7-15-10(6-21(20,28)18(19)24)4-12(16(22)26)17(27)23-15/h2-5,18,25,28H,6-9H2,1H3,(H2,22,26)(H,23,27)/t18-,19?,20+,21-/m1/s1
InChIKeyXACHKQQBZVWHMR-AQVYBEIESA-N
XLogP-0.08
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (CID 126490008) is (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is CN1CC23C[C@@]4(Cc5[nH]c(=O)c(C(N)=O)cc5C[C@@]4(O)[C@H]12)c1cc(O)ccc13.
What is the InChIKey of (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The InChIKey is XACHKQQBZVWHMR-AQVYBEIESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-24-9-19-8-20(14-5-11(25)2-3-13(14)19)7-15-10(6-21(20,28)18(19)24)4-12(16(22)26)17(27)23-15/h2-5,18,25,28H,6-9H2,1H3,(H2,22,26)(H,23,27)/t18-,19?,20+,21-/m1/s1.
What are the key properties of (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
(1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 379.42 g/mol, XLogP of -0.08, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-10,18-dihydroxy-12-methyl-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 126490008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).