(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone

C22H33N3O6 — CID 177410199

IUPAC(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone
SMILESCC(C)C1NC(=O)C2=CNC=C(C2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O
InChIInChI=1S/C22H33N3O6/c1-13(2)17-21(28)30-8-6-5-7-9-31-22(29)18(14(3)4)25-20(27)16-10-15(11-23-12-16)19(26)24-17/h11-14,17-18,23H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t17-,18?/m0/s1
InChIKeyWKSNPBVUPJBJFW-ZENAZSQFSA-N
MW435.52 g/mol
LogP1.30
Rot. Bonds2

About (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone

(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone (PubChem CID 177410199) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone.

Molecular Properties

Compound Name(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone
PubChem CID177410199
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone
SMILESCC(C)C1NC(=O)C2=CNC=C(C2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O
InChIInChI=1S/C22H33N3O6/c1-13(2)17-21(28)30-8-6-5-7-9-31-22(29)18(14(3)4)25-20(27)16-10-15(11-23-12-16)19(26)24-17/h11-14,17-18,23H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t17-,18?/m0/s1
InChIKeyWKSNPBVUPJBJFW-ZENAZSQFSA-N
XLogP1.30
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone?
The IUPAC name of (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone (CID 177410199) is (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone.
What is the SMILES notation for (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone?
The canonical SMILES for (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone is CC(C)C1NC(=O)C2=CNC=C(C2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O.
What is the InChIKey of (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone?
The InChIKey is WKSNPBVUPJBJFW-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-13(2)17-21(28)30-8-6-5-7-9-31-22(29)18(14(3)4)25-20(27)16-10-15(11-23-12-16)19(26)24-17/h11-14,17-18,23H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t17-,18?/m0/s1.
What are the key properties of (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone?
(14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone has a molecular weight of 435.52 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4,14-di(propan-2-yl)-6,12-dioxa-3,15,19-triazabicyclo[15.3.1]henicosa-1(20),17-diene-2,5,13,16-tetrone is sourced from PubChem (CID 177410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).