(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione

C25H28N6O4 — CID 131918259

IUPAC(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
SMILESC[C@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H28N6O4/c1-17-24(33)28-22(13-18-5-3-2-4-6-18)25(34)26-15-20-16-31(30-29-20)11-12-35-21-9-7-19(8-10-21)14-23(32)27-17/h2-10,16-17,22H,11-15H2,1H3,(H,26,34)(H,27,32)(H,28,33)/t17-,22+/m1/s1
InChIKeySNTGDFMQMRKUSE-VGSWGCGISA-N
MW476.54 g/mol
LogP0.76
Rot. Bonds2

About (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione

(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione (PubChem CID 131918259) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione.

Molecular Properties

Compound Name(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
PubChem CID131918259
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
SMILESC[C@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C25H28N6O4/c1-17-24(33)28-22(13-18-5-3-2-4-6-18)25(34)26-15-20-16-31(30-29-20)11-12-35-21-9-7-19(8-10-21)14-23(32)27-17/h2-10,16-17,22H,11-15H2,1H3,(H,26,34)(H,27,32)(H,28,33)/t17-,22+/m1/s1
InChIKeySNTGDFMQMRKUSE-VGSWGCGISA-N
XLogP0.76
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The IUPAC name of (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione (CID 131918259) is (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione.
What is the SMILES notation for (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The canonical SMILES for (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione is C[C@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
The InChIKey is SNTGDFMQMRKUSE-VGSWGCGISA-N. The full InChI is InChI=1S/C25H28N6O4/c1-17-24(33)28-22(13-18-5-3-2-4-6-18)25(34)26-15-20-16-31(30-29-20)11-12-35-21-9-7-19(8-10-21)14-23(32)27-17/h2-10,16-17,22H,11-15H2,1H3,(H,26,34)(H,27,32)(H,28,33)/t17-,22+/m1/s1.
What are the key properties of (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione?
(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione has a molecular weight of 476.54 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione is sourced from PubChem (CID 131918259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).