(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H33N3O3 — CID 164694602

IUPAC(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCN1CCOC[C@@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H33N3O3/c1-25-10-11-30-16-22(25)24(29)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,18-22H,5,8-16H2,1H3/t18-,19+,20+,21+,22-/m1/s1
InChIKeyJUXFRMBSWGARQA-LLVBAIKDSA-N
MW411.55 g/mol
LogP1.79
Rot. Bonds3

About (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164694602) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164694602
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCN1CCOC[C@@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H33N3O3/c1-25-10-11-30-16-22(25)24(29)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,18-22H,5,8-16H2,1H3/t18-,19+,20+,21+,22-/m1/s1
InChIKeyJUXFRMBSWGARQA-LLVBAIKDSA-N
XLogP1.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689883
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164694602) is (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CN1CCOC[C@@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JUXFRMBSWGARQA-LLVBAIKDSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-25-10-11-30-16-22(25)24(29)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,18-22H,5,8-16H2,1H3/t18-,19+,20+,21+,22-/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.55 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164694602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).