(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H28N6O2 — CID 171991991

IUPAC(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1cnnc1CN1C[C@@H]2C[C@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C20H28N6O2/c1-23-13-21-22-17(23)12-24-10-14-9-15(11-24)19(20(28)25-7-2-3-8-25)26-16(14)5-4-6-18(26)27/h2-3,13-16,19H,4-12H2,1H3/t14-,15+,16-,19+/m0/s1
InChIKeyHRRKDZHTNLCBQR-CYJAXWMASA-N
MW384.48 g/mol
LogP0.41
Rot. Bonds3

About (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171991991) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171991991
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1cnnc1CN1C[C@@H]2C[C@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C20H28N6O2/c1-23-13-21-22-17(23)12-24-10-14-9-15(11-24)19(20(28)25-7-2-3-8-25)26-16(14)5-4-6-18(26)27/h2-3,13-16,19H,4-12H2,1H3/t14-,15+,16-,19+/m0/s1
InChIKeyHRRKDZHTNLCBQR-CYJAXWMASA-N
XLogP0.41
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171991991) is (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cn1cnnc1CN1C[C@@H]2C[C@H](C1)[C@H](C(=O)N1CC=CC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is HRRKDZHTNLCBQR-CYJAXWMASA-N. The full InChI is InChI=1S/C20H28N6O2/c1-23-13-21-22-17(23)12-24-10-14-9-15(11-24)19(20(28)25-7-2-3-8-25)26-16(14)5-4-6-18(26)27/h2-3,13-16,19H,4-12H2,1H3/t14-,15+,16-,19+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 384.48 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).