(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

C26H30N2O3 — CID 11101834

IUPAC(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1[C@@H]2N(c2ccccc2)C(=O)N1C(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-25(2)19-14-15-26(25,3)23-22(19)27(18-12-8-5-9-13-18)24(31)28(23)21(30)16-20(29)17-10-6-4-7-11-17/h4-13,19-20,22-23,29H,14-16H2,1-3H3/t19-,20+,22-,23-,26+/m1/s1
InChIKeyHUDSYAAMVKCBRL-TZDLQQMISA-N
MW418.54 g/mol
LogP4.77
Rot. Bonds4

About (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11101834) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11101834
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1[C@@H]2N(c2ccccc2)C(=O)N1C(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-25(2)19-14-15-26(25,3)23-22(19)27(18-12-8-5-9-13-18)24(31)28(23)21(30)16-20(29)17-10-6-4-7-11-17/h4-13,19-20,22-23,29H,14-16H2,1-3H3/t19-,20+,22-,23-,26+/m1/s1
InChIKeyHUDSYAAMVKCBRL-TZDLQQMISA-N
XLogP4.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 11101834) is (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@H]1[C@@H]2N(c2ccccc2)C(=O)N1C(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is HUDSYAAMVKCBRL-TZDLQQMISA-N. The full InChI is InChI=1S/C26H30N2O3/c1-25(2)19-14-15-26(25,3)23-22(19)27(18-12-8-5-9-13-18)24(31)28(23)21(30)16-20(29)17-10-6-4-7-11-17/h4-13,19-20,22-23,29H,14-16H2,1-3H3/t19-,20+,22-,23-,26+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 418.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11101834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).