(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione

C30H40N4O4 — CID 67950326

IUPAC(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN2CCCCC2C(=O)N1C
InChIInChI=1S/C30H40N4O4/c1-22-28(35)32-25(21-23-11-4-3-5-12-23)29(36)31-17-10-14-24-13-6-7-16-27(24)38-20-19-34-18-9-8-15-26(34)30(37)33(22)2/h3-7,11-13,16,22,25-26H,8-10,14-15,17-21H2,1-2H3,(H,31,36)(H,32,35)/t22-,25-,26?/m1/s1
InChIKeyUUAYKJJJWSQNCV-NQXVELOOSA-N
MW520.67 g/mol
LogP2.56
Rot. Bonds2

About (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione

(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione (PubChem CID 67950326) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione.

Molecular Properties

Compound Name(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
PubChem CID67950326
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
SMILESC[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN2CCCCC2C(=O)N1C
InChIInChI=1S/C30H40N4O4/c1-22-28(35)32-25(21-23-11-4-3-5-12-23)29(36)31-17-10-14-24-13-6-7-16-27(24)38-20-19-34-18-9-8-15-26(34)30(37)33(22)2/h3-7,11-13,16,22,25-26H,8-10,14-15,17-21H2,1-2H3,(H,31,36)(H,32,35)/t22-,25-,26?/m1/s1
InChIKeyUUAYKJJJWSQNCV-NQXVELOOSA-N
XLogP2.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione?
The IUPAC name of (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione (CID 67950326) is (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione.
What is the SMILES notation for (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione?
The canonical SMILES for (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione is C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN2CCCCC2C(=O)N1C.
What is the InChIKey of (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione?
The InChIKey is UUAYKJJJWSQNCV-NQXVELOOSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-22-28(35)32-25(21-23-11-4-3-5-12-23)29(36)31-17-10-14-24-13-6-7-16-27(24)38-20-19-34-18-9-8-15-26(34)30(37)33(22)2/h3-7,11-13,16,22,25-26H,8-10,14-15,17-21H2,1-2H3,(H,31,36)(H,32,35)/t22-,25-,26?/m1/s1.
What are the key properties of (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione?
(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione has a molecular weight of 520.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione is sourced from PubChem (CID 67950326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).