11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane

C29H38N4O3 — CID 176564740

IUPAC11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
SMILESCC.CC1(C)CC2NC(=O)c3cccc(c3)CN3C(=O)CC(CCCCc4ccc(c2c4)O1)N=C3N
InChIInChI=1S/C27H32N4O3.C2H6/c1-27(2)15-22-21-13-17(10-11-23(21)34-27)6-3-4-9-20-14-24(32)31(26(28)29-20)16-18-7-5-8-19(12-18)25(33)30-22;1-2/h5,7-8,10-13,20,22H,3-4,6,9,14-16H2,1-2H3,(H2,28,29)(H,30,33);1-2H3
InChIKeyMLMREKUABQGTOL-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.89
Rot. Bonds

About 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane

11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane (PubChem CID 176564740) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane.

Molecular Properties

Compound Name11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
PubChem CID176564740
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
SMILESCC.CC1(C)CC2NC(=O)c3cccc(c3)CN3C(=O)CC(CCCCc4ccc(c2c4)O1)N=C3N
InChIInChI=1S/C27H32N4O3.C2H6/c1-27(2)15-22-21-13-17(10-11-23(21)34-27)6-3-4-9-20-14-24(32)31(26(28)29-20)16-18-7-5-8-19(12-18)25(33)30-22;1-2/h5,7-8,10-13,20,22H,3-4,6,9,14-16H2,1-2H3,(H2,28,29)(H,30,33);1-2H3
InChIKeyMLMREKUABQGTOL-UHFFFAOYSA-N
XLogP4.89
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-amino-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione;ethane
CID 176564710
11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
CID 176564908
22-amino-12-(difluoromethoxy)-1,9,21-triazatetracyclo[18.2.2.13,7.111,15]hexacosa-3(26),4,6,11,13,15(25),21-heptaene-8,23-dione;ethane
CID 176564848
(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
CID 168919326
(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
CID 168919022
(1R)-3-amino-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaene-18,31-dione
CID 168918951
(6R)-8-amino-6-ethyl-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione
CID 176564736
11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane
CID 176564690
(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
CID 176564885
(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
CID 176564905

Frequently Asked Questions

What is the IUPAC name of 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The IUPAC name of 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane (CID 176564740) is 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane.
What is the SMILES notation for 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The canonical SMILES for 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane is CC.CC1(C)CC2NC(=O)c3cccc(c3)CN3C(=O)CC(CCCCc4ccc(c2c4)O1)N=C3N.
What is the InChIKey of 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
The InChIKey is MLMREKUABQGTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3.C2H6/c1-27(2)15-22-21-13-17(10-11-23(21)34-27)6-3-4-9-20-14-24(32)31(26(28)29-20)16-18-7-5-8-19(12-18)25(33)30-22;1-2/h5,7-8,10-13,20,22H,3-4,6,9,14-16H2,1-2H3,(H2,28,29)(H,30,33);1-2H3.
What are the key properties of 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane?
11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane has a molecular weight of 490.65 g/mol, XLogP of 4.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane is sourced from PubChem (CID 176564740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).