(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

C16H19N5O3 — CID 165126999

IUPAC(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESC[C@H]1COCCOCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C16H19N5O3/c1-11-10-23-7-6-22-5-4-21-17-9-15(20-21)16-13-8-12(24-11)2-3-14(13)18-19-16/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyAIZTZMMLFWEVRY-NSHDSACASA-N
MW329.36 g/mol
LogP1.64
Rot. Bonds

About (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene

(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (PubChem CID 165126999) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.

Molecular Properties

Compound Name(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
PubChem CID165126999
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
SMILESC[C@H]1COCCOCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C16H19N5O3/c1-11-10-23-7-6-22-5-4-21-17-9-15(20-21)16-13-8-12(24-11)2-3-14(13)18-19-16/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyAIZTZMMLFWEVRY-NSHDSACASA-N
XLogP1.64
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The IUPAC name of (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene (CID 165126999) is (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene.
What is the SMILES notation for (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The canonical SMILES for (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is C[C@H]1COCCOCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
The InChIKey is AIZTZMMLFWEVRY-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11-10-23-7-6-22-5-4-21-17-9-15(20-21)16-13-8-12(24-11)2-3-14(13)18-19-16/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene?
(13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene has a molecular weight of 329.36 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-8,11,14-trioxa-4,5,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene is sourced from PubChem (CID 165126999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).