10,18-dihydroxy-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

C25H29N3O4 — CID 163795214

IUPAC10,18-dihydroxy-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)CC13CC4(CNC4C1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C25H29N3O4/c1-13(2)5-6-26-20(30)16-7-14-9-25(32)22-23(12-27-22)11-24(25,10-19(14)28-21(16)31)18-8-15(29)3-4-17(18)23/h3-4,7-8,13,22,27,29,32H,5-6,9-12H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyNAEHGPSYAVKZHJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.25
Rot. Bonds4

About 10,18-dihydroxy-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

10,18-dihydroxy-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 163795214) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 10,18-dihydroxy-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 Name10,18-dihydroxy-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 CID163795214
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name10,18-dihydroxy-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)CC13CC4(CNC4C1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C25H29N3O4/c1-13(2)5-6-26-20(30)16-7-14-9-25(32)22-23(12-27-22)11-24(25,10-19(14)28-21(16)31)18-8-15(29)3-4-17(18)23/h3-4,7-8,13,22,27,29,32H,5-6,9-12H2,1-2H3,(H,26,30)(H,28,31)
InChIKeyNAEHGPSYAVKZHJ-UHFFFAOYSA-N
XLogP1.25
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 10,18-dihydroxy-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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Related Compounds

5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489989
(11R)-12-(cyclopropylmethyl)-10,18-dihydroxy-5-oxo-4-azahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxylic acid
CID 144643702
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-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-carboxamide
CID 118235899
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-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 163817946
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(2S)-2-[[(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-carbonyl]amino]butanediamide
CID 90231069
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 163423222

Frequently Asked Questions

What is the IUPAC name of 10,18-dihydroxy-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 10,18-dihydroxy-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 163795214) is 10,18-dihydroxy-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 10,18-dihydroxy-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 10,18-dihydroxy-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)CC13CC4(CNC4C1(O)C2)c1ccc(O)cc13.
What is the InChIKey of 10,18-dihydroxy-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 NAEHGPSYAVKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-13(2)5-6-26-20(30)16-7-14-9-25(32)22-23(12-27-22)11-24(25,10-19(14)28-21(16)31)18-8-15(29)3-4-17(18)23/h3-4,7-8,13,22,27,29,32H,5-6,9-12H2,1-2H3,(H,26,30)(H,28,31).
What are the key properties of 10,18-dihydroxy-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?
10,18-dihydroxy-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 435.52 g/mol, XLogP of 1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-dihydroxy-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 163795214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).