(1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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

C26H31N3O4 — CID 90231306

IUPAC(1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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
SMILESCC(C)CCNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(C)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C26H31N3O4/c1-14(2)6-7-27-21(31)17-8-15-10-26(33)23-24(13-29(23)3)12-25(26,11-20(15)28-22(17)32)19-9-16(30)4-5-18(19)24/h4-5,8-9,14,23,30,33H,6-7,10-13H2,1-3H3,(H,27,31)(H,28,32)/t23-,24?,25+,26-/m1/s1
InChIKeyFYPDLXIHNYLDRA-SDFBABIMSA-N
MW449.55 g/mol
LogP1.59
Rot. Bonds4

About (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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 90231306) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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 CID90231306
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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
SMILESCC(C)CCNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(C)[C@H]4[C@]1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C26H31N3O4/c1-14(2)6-7-27-21(31)17-8-15-10-26(33)23-24(13-29(23)3)12-25(26,11-20(15)28-22(17)32)19-9-16(30)4-5-18(19)24/h4-5,8-9,14,23,30,33H,6-7,10-13H2,1-3H3,(H,27,31)(H,28,32)/t23-,24?,25+,26-/m1/s1
InChIKeyFYPDLXIHNYLDRA-SDFBABIMSA-N
XLogP1.59
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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 90231306) is (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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 CC(C)CCNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(C)[C@H]4[C@]1(O)C2)c1ccc(O)cc13.
What is the InChIKey of (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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 FYPDLXIHNYLDRA-SDFBABIMSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-14(2)6-7-27-21(31)17-8-15-10-26(33)23-24(13-29(23)3)12-25(26,11-20(15)28-22(17)32)19-9-16(30)4-5-18(19)24/h4-5,8-9,14,23,30,33H,6-7,10-13H2,1-3H3,(H,27,31)(H,28,32)/t23-,24?,25+,26-/m1/s1.
What are the key properties of (1R,10S,11R)-10,18-dihydroxy-12-methyl-N-(3-methylbutyl)-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-N-(3-methylbutyl)-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 449.55 g/mol, XLogP of 1.59, 4 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-N-(3-methylbutyl)-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 90231306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).