(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

C24H24N6O3 — CID 166454251

IUPAC(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCc1noc(-c2cccc3nc4n(c23)[C@@H](C)CCCCNC(=O)c2cccc(c2)C(=O)N4)n1
InChIInChI=1S/C24H24N6O3/c1-14-7-3-4-12-25-21(31)16-8-5-9-17(13-16)22(32)28-24-27-19-11-6-10-18(20(19)30(14)24)23-26-15(2)29-33-23/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,25,31)(H,27,28,32)/t14-/m0/s1
InChIKeyYNDSWXZPZUDTKV-AWEZNQCLSA-N
MW444.50 g/mol
LogP4.12
Rot. Bonds1

About (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione

(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (PubChem CID 166454251) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.

Molecular Properties

Compound Name(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
PubChem CID166454251
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
SMILESCc1noc(-c2cccc3nc4n(c23)[C@@H](C)CCCCNC(=O)c2cccc(c2)C(=O)N4)n1
InChIInChI=1S/C24H24N6O3/c1-14-7-3-4-12-25-21(31)16-8-5-9-17(13-16)22(32)28-24-27-19-11-6-10-18(20(19)30(14)24)23-26-15(2)29-33-23/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,25,31)(H,27,28,32)/t14-/m0/s1
InChIKeyYNDSWXZPZUDTKV-AWEZNQCLSA-N
XLogP4.12
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione with MolForge

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Related Compounds

13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454191
(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
CID 167287572
(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454561
10-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-13-methyl-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454273
ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
CID 167287507
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidine-2-carboxamide
CID 43701124
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454321
4-methyl-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036499
3-piperidin-2-yl-5-quinoxalin-5-yl-1,2,4-oxadiazole
CID 104615591
5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-methyl-1,2,4-oxadiazole
CID 126749759
1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethanone
CID 70010395
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2H-triazole-4-carboxamide
CID 169404665

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The IUPAC name of (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione (CID 166454251) is (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione.
What is the SMILES notation for (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The canonical SMILES for (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is Cc1noc(-c2cccc3nc4n(c23)[C@@H](C)CCCCNC(=O)c2cccc(c2)C(=O)N4)n1.
What is the InChIKey of (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
The InChIKey is YNDSWXZPZUDTKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-14-7-3-4-12-25-21(31)16-8-5-9-17(13-16)22(32)28-24-27-19-11-6-10-18(20(19)30(14)24)23-26-15(2)29-33-23/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3,(H,25,31)(H,27,28,32)/t14-/m0/s1.
What are the key properties of (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione?
(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione has a molecular weight of 444.50 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione is sourced from PubChem (CID 166454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).