(10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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

C27H31N7O5 — CID 164627555

IUPAC(10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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)CCn3cnnn3)C[C@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C27H31N7O5/c1-18-6-7-20-13-24(18)39-21-5-3-4-19(12-21)16-38-23-8-10-33(26(36)9-11-34-17-28-30-31-34)14-22(23)29-25(35)15-32(2)27(20)37/h3-7,12-13,17,22-23H,8-11,14-16H2,1-2H3,(H,29,35)/t22-,23+/m1/s1
InChIKeyYZIMRJBAEDAZAR-PKTZIBPZSA-N
MW533.59 g/mol
LogP1.55
Rot. Bonds3

About (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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-(tetrazol-1-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 164627555) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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-(tetrazol-1-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 CID164627555
Molecular FormulaC27H31N7O5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name(10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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)CCn3cnnn3)C[C@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C27H31N7O5/c1-18-6-7-20-13-24(18)39-21-5-3-4-19(12-21)16-38-23-8-10-33(26(36)9-11-34-17-28-30-31-34)14-22(23)29-25(35)15-32(2)27(20)37/h3-7,12-13,17,22-23H,8-11,14-16H2,1-2H3,(H,29,35)/t22-,23+/m1/s1
InChIKeyYZIMRJBAEDAZAR-PKTZIBPZSA-N
XLogP1.55
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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-(tetrazol-1-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-(tetrazol-1-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 164627555) is (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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-(tetrazol-1-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-(tetrazol-1-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)CCn3cnnn3)C[C@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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 YZIMRJBAEDAZAR-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-18-6-7-20-13-24(18)39-21-5-3-4-19(12-21)16-38-23-8-10-33(26(36)9-11-34-17-28-30-31-34)14-22(23)29-25(35)15-32(2)27(20)37/h3-7,12-13,17,22-23H,8-11,14-16H2,1-2H3,(H,29,35)/t22-,23+/m1/s1.
What are the key properties of (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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-(tetrazol-1-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 533.59 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-19,24-dimethyl-13-[3-(tetrazol-1-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 164627555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).