(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C23H28N8O4 — CID 135110111

IUPAC(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(C(=O)CCCn3cncn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C23H28N8O4/c32-22(6-2-7-31-16-24-15-25-31)29-12-20-21(13-29)35-14-18-11-30(28-27-18)8-3-9-34-19-5-1-4-17(10-19)23(33)26-20/h1,4-5,10-11,15-16,20-21H,2-3,6-9,12-14H2,(H,26,33)/t20-,21-/m0/s1
InChIKeyLPDVWKPQITWWIJ-SFTDATJTSA-N
MW480.53 g/mol
LogP0.66
Rot. Bonds4

About (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 135110111) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
PubChem CID135110111
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(C(=O)CCCn3cncn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C23H28N8O4/c32-22(6-2-7-31-16-24-15-25-31)29-12-20-21(13-29)35-14-18-11-30(28-27-18)8-3-9-34-19-5-1-4-17(10-19)23(33)26-20/h1,4-5,10-11,15-16,20-21H,2-3,6-9,12-14H2,(H,26,33)/t20-,21-/m0/s1
InChIKeyLPDVWKPQITWWIJ-SFTDATJTSA-N
XLogP0.66
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one with MolForge

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Related Compounds

(4S,8S)-6-(5-chloro-2-pyridinyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 135090467
(4S,8S)-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131934136
(4S,8S)-6-[[4-(difluoromethoxy)phenyl]methyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131896152
(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131907073
(4S,8S)-6-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131945612
(4S,8S)-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131913566
(4S,8S)-19-methoxy-6-[2-(4-oxo-1-pyridinyl)acetyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131892238
(10R,15S)-23-ethoxy-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131941552
(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131914774
(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131944493
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131951352
(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131896984

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The IUPAC name of (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 135110111) is (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(C(=O)CCCn3cncn3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2.
What is the InChIKey of (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The InChIKey is LPDVWKPQITWWIJ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N8O4/c32-22(6-2-7-31-16-24-15-25-31)29-12-20-21(13-29)35-14-18-11-30(28-27-18)8-3-9-34-19-5-1-4-17(10-19)23(33)26-20/h1,4-5,10-11,15-16,20-21H,2-3,6-9,12-14H2,(H,26,33)/t20-,21-/m0/s1.
What are the key properties of (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
(4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 480.53 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 135110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).