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

C24H32N2O2 — CID 11079441

IUPAC(1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CC[C@@H](CC)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C24H32N2O2/c1-6-11-16(7-2)21(27)26-20-19(18-14-15-24(20,5)23(18,3)4)25(22(26)28)17-12-9-8-10-13-17/h6,8-10,12-13,16,18-20H,1,7,11,14-15H2,2-5H3/t16-,18-,19-,20-,24+/m1/s1
InChIKeyMYPZMZIMDCLOPS-DQDQTZLSSA-N
MW380.53 g/mol
LogP5.25
Rot. Bonds5

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

(1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11079441) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-[(2R)-2-ethylpent-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-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11079441
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CC[C@@H](CC)C(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C24H32N2O2/c1-6-11-16(7-2)21(27)26-20-19(18-14-15-24(20,5)23(18,3)4)25(22(26)28)17-12-9-8-10-13-17/h6,8-10,12-13,16,18-20H,1,7,11,14-15H2,2-5H3/t16-,18-,19-,20-,24+/m1/s1
InChIKeyMYPZMZIMDCLOPS-DQDQTZLSSA-N
XLogP5.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-[(2R)-2-ethylpent-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-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 11079441) is (1R,2S,6R,7S)-3-[(2R)-2-ethylpent-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-[(2R)-2-ethylpent-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-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is C=CC[C@@H](CC)C(=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-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is MYPZMZIMDCLOPS-DQDQTZLSSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-6-11-16(7-2)21(27)26-20-19(18-14-15-24(20,5)23(18,3)4)25(22(26)28)17-12-9-8-10-13-17/h6,8-10,12-13,16,18-20H,1,7,11,14-15H2,2-5H3/t16-,18-,19-,20-,24+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 380.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-[(2R)-2-ethylpent-4-enoyl]-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11079441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).