10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione

C30H42N4O3 — CID 134150696

IUPAC10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
SMILESCCC(C)C1NCc2ccccc2CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C1=O
InChIInChI=1S/C30H42N4O3/c1-5-21(2)27-30(37)34(4)22(3)28(35)33-26(19-23-13-7-6-8-14-23)29(36)31-18-12-11-16-24-15-9-10-17-25(24)20-32-27/h6-10,13-15,17,21-22,26-27,32H,5,11-12,16,18-20H2,1-4H3,(H,31,36)(H,33,35)
InChIKeyFHULYONJTIYIJE-UHFFFAOYSA-N
MW506.69 g/mol
LogP3.22
Rot. Bonds4

About 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione

10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione (PubChem CID 134150696) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione.

Molecular Properties

Compound Name10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
PubChem CID134150696
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
SMILESCCC(C)C1NCc2ccccc2CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C1=O
InChIInChI=1S/C30H42N4O3/c1-5-21(2)27-30(37)34(4)22(3)28(35)33-26(19-23-13-7-6-8-14-23)29(36)31-18-12-11-16-24-15-9-10-17-25(24)20-32-27/h6-10,13-15,17,21-22,26-27,32H,5,11-12,16,18-20H2,1-4H3,(H,31,36)(H,33,35)
InChIKeyFHULYONJTIYIJE-UHFFFAOYSA-N
XLogP3.22
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione with MolForge

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Related Compounds

(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969784
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915
(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
CID 123390835
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(3R,9R,12R)-12-benzyl-3,6,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70328729
(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162263515
(3R,6S,9R,12R)-6-butan-2-yl-22-fluoro-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970112
(3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70671100
(7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 70329209

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione?
The IUPAC name of 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione (CID 134150696) is 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione.
What is the SMILES notation for 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione?
The canonical SMILES for 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione is CCC(C)C1NCc2ccccc2CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C1=O.
What is the InChIKey of 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione?
The InChIKey is FHULYONJTIYIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-5-21(2)27-30(37)34(4)22(3)28(35)33-26(19-23-13-7-6-8-14-23)29(36)31-18-12-11-16-24-15-9-10-17-25(24)20-32-27/h6-10,13-15,17,21-22,26-27,32H,5,11-12,16,18-20H2,1-4H3,(H,31,36)(H,33,35).
What are the key properties of 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione?
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione has a molecular weight of 506.69 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione is sourced from PubChem (CID 134150696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).