(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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

C29H34N6O5 — CID 164634017

IUPAC(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3nncn3C)C[C@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)17-39-24-11-12-35(28(37)10-9-26-32-30-18-34(26)3)15-23(24)31-27(36)16-33(2)29(21)38/h4-8,13-14,18,23-24H,9-12,15-17H2,1-3H3,(H,31,36)/t23-,24+/m1/s1
InChIKeyOTVUTQBXZWRBJJ-RPWUZVMVSA-N
MW546.63 g/mol
LogP2.24
Rot. Bonds3

About (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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

(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 (PubChem CID 164634017) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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.

Molecular Properties

Compound Name(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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
PubChem CID164634017
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3nncn3C)C[C@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)17-39-24-11-12-35(28(37)10-9-26-32-30-18-34(26)3)15-23(24)31-27(36)16-33(2)29(21)38/h4-8,13-14,18,23-24H,9-12,15-17H2,1-3H3,(H,31,36)/t23-,24+/m1/s1
InChIKeyOTVUTQBXZWRBJJ-RPWUZVMVSA-N
XLogP2.24
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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?
The IUPAC name of (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 164634017) is (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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.
What is the SMILES notation for (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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?
The canonical SMILES for (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 is Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3nncn3C)C[C@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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?
The InChIKey is OTVUTQBXZWRBJJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)17-39-24-11-12-35(28(37)10-9-26-32-30-18-34(26)3)15-23(24)31-27(36)16-33(2)29(21)38/h4-8,13-14,18,23-24H,9-12,15-17H2,1-3H3,(H,31,36)/t23-,24+/m1/s1.
What are the key properties of (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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?
(10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 has a molecular weight of 546.63 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-19,24-dimethyl-13-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-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 is sourced from PubChem (CID 164634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).