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

C23H30N2O3 — CID 11111741

IUPAC(1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C23H30N2O3/c1-5-9-16(26)14-18(27)25-20-19(17-12-13-23(20,4)22(17,2)3)24(21(25)28)15-10-7-6-8-11-15/h5-11,16-17,19-20,26H,12-14H2,1-4H3/b9-5+/t16-,17-,19-,20-,23+/m1/s1
InChIKeyYGFGDLMCAQVLDY-VFJIILRDSA-N
MW382.50 g/mol
LogP3.98
Rot. Bonds4

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

(1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11111741) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-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-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11111741
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC/C=C/[C@@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C23H30N2O3/c1-5-9-16(26)14-18(27)25-20-19(17-12-13-23(20,4)22(17,2)3)24(21(25)28)15-10-7-6-8-11-15/h5-11,16-17,19-20,26H,12-14H2,1-4H3/b9-5+/t16-,17-,19-,20-,23+/m1/s1
InChIKeyYGFGDLMCAQVLDY-VFJIILRDSA-N
XLogP3.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-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-[(E,3S)-3-hydroxyhex-4-enoyl]-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-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 11111741) is (1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-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-[(E,3S)-3-hydroxyhex-4-enoyl]-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-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is C/C=C/[C@@H](O)CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is YGFGDLMCAQVLDY-VFJIILRDSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-9-16(26)14-18(27)25-20-19(17-12-13-23(20,4)22(17,2)3)24(21(25)28)15-10-7-6-8-11-15/h5-11,16-17,19-20,26H,12-14H2,1-4H3/b9-5+/t16-,17-,19-,20-,23+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 382.50 g/mol, XLogP of 3.98, 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-[(E,3S)-3-hydroxyhex-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11111741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).