(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione

C23H29N3O2 — CID 124810649

IUPAC(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C(=C3[C@@H]2[C@@H]2CC[C@H]4CC[C@@H]3[C@H]42)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10-,11-,12-,13-,14-,15+,16+,17+,20+,21+/m1/s1
InChIKeyOQPJCJPJPNWQBN-UOEZGSEPSA-N
MW379.50 g/mol
LogP2.87
Rot. Bonds

About (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione

(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione (PubChem CID 124810649) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione.

Molecular Properties

Compound Name(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
PubChem CID124810649
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C(=C3[C@@H]2[C@@H]2CC[C@H]4CC[C@@H]3[C@H]42)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32
InChIInChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10-,11-,12-,13-,14-,15+,16+,17+,20+,21+/m1/s1
InChIKeyOQPJCJPJPNWQBN-UOEZGSEPSA-N
XLogP2.87
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione with MolForge

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Related Compounds

(11BR,13ES)-7-Methyl-1,2,2A,3,4,4A,4B,9A,9B,10,11,11A,11B,12,13,13A,13D,13E-octadecahydro-6H-dicyclopenta[3,4]pentaleno[1,2-C:1,2-E][1,2,4]triazolo[1,2-A]pyridazine-6,8(7H)-dione
CID 90487240
(1S,4S,7R,10R,11R,17S,18R,21R,24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 93970656
(1S,4S,7R,10R,11S,17S,18R,21R,24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 93970657
(1S,4S,7R,10R,11S,17R,18S,21R,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 93970658
(1S,4S,7R,10S,11S,17S,18R,21R,24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 93970659
(11BS,13ES)-7-Methyl-1,2,2A,3,4,4A,4B,9A,9B,10,11,11A,11B,12,13,13A,13D,13E-octadecahydro-6H-dicyclopenta[3,4]pentaleno[1,2-C:1,2-E][1,2,4]triazolo[1,2-A]pyridazine-6,8(7H)-dione
CID 117069442
(1R,4R,7R,10S,11S,17S,18R,21R,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810643
(1R,4R,7R,10S,11S,17S,18R,21S,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810644
(1R,4R,7R,10S,11S,17S,18S,21R,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810645
(1R,4R,7R,10S,11S,17S,18R,21S,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810646
(1R,4R,7R,10S,11S,17S,18S,21S,24R,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810647
(1R,4R,7R,10S,11S,17S,18S,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
CID 124810648

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The IUPAC name of (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione (CID 124810649) is (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione.
What is the SMILES notation for (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The canonical SMILES for (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione is Cn1c(=O)n2n(c1=O)[C@@H]1C(=C3[C@@H]2[C@@H]2CC[C@H]4CC[C@@H]3[C@H]42)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32.
What is the InChIKey of (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The InChIKey is OQPJCJPJPNWQBN-UOEZGSEPSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10-,11-,12-,13-,14-,15+,16+,17+,20+,21+/m1/s1.
What are the key properties of (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
(1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione has a molecular weight of 379.50 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,10S,11S,17S,18R,21R,24S,25S)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione is sourced from PubChem (CID 124810649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).