9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C33H38N6O4 — CID 72827368

IUPAC9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)CC1NC(=O)C2CC3(C45CC6C(=O)NC(C(C)C)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C1=O
InChIInChI=1S/C33H38N6O4/c1-16(2)13-22-28(42)38-23(26(40)34-22)14-32(18-9-5-7-11-20(18)35-30(32)38)33-15-24-27(41)37-25(17(3)4)29(43)39(24)31(33)36-21-12-8-6-10-19(21)33/h5-12,16-17,22-25,30-31,35-36H,13-15H2,1-4H3,(H,34,40)(H,37,41)
InChIKeyJYRSHQHBOCBIJL-UHFFFAOYSA-N
MW582.71 g/mol
LogP2.27
Rot. Bonds4

About 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 72827368) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID72827368
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC Name9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)CC1NC(=O)C2CC3(C45CC6C(=O)NC(C(C)C)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C1=O
InChIInChI=1S/C33H38N6O4/c1-16(2)13-22-28(42)38-23(26(40)34-22)14-32(18-9-5-7-11-20(18)35-30(32)38)33-15-24-27(41)37-25(17(3)4)29(43)39(24)31(33)36-21-12-8-6-10-19(21)33/h5-12,16-17,22-25,30-31,35-36H,13-15H2,1-4H3,(H,34,40)(H,37,41)
InChIKeyJYRSHQHBOCBIJL-UHFFFAOYSA-N
XLogP2.27
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 102127459
4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 85155982
9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 162877079
(1R,4S,7S,9R)-9-[(1R,4S,7S,9R)-3,6-dioxo-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(thiophen-2-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 11765103
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 10327367
(4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 135022705
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 25158703
4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
CID 85137474
(1R,4S,7S,9R)-4,9-dimethyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 174358487
[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
CID 122224247
(1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
CID 177429311
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
CID 10101239

Frequently Asked Questions

What is the IUPAC name of 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 72827368) is 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(C)CC1NC(=O)C2CC3(C45CC6C(=O)NC(C(C)C)C(=O)N6C4Nc4ccccc45)c4ccccc4NC3N2C1=O.
What is the InChIKey of 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is JYRSHQHBOCBIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-16(2)13-22-28(42)38-23(26(40)34-22)14-32(18-9-5-7-11-20(18)35-30(32)38)33-15-24-27(41)37-25(17(3)4)29(43)39(24)31(33)36-21-12-8-6-10-19(21)33/h5-12,16-17,22-25,30-31,35-36H,13-15H2,1-4H3,(H,34,40)(H,37,41).
What are the key properties of 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 582.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 72827368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).