(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C21H26N2O2 — CID 10712063

IUPAC(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC/C=C(\C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C21H26N2O2/c1-5-14(2)18(24)23-17-13-15-11-12-21(17,20(15,3)4)19(25)22(23)16-9-7-6-8-10-16/h5-10,15,17H,11-13H2,1-4H3/b14-5+/t15-,17-,21+/m1/s1
InChIKeyNLNDYPJLSKKVDV-QBHSDQSSSA-N
MW338.45 g/mol
LogP3.94
Rot. Bonds2

About (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 10712063) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID10712063
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESC/C=C(\C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C21H26N2O2/c1-5-14(2)18(24)23-17-13-15-11-12-21(17,20(15,3)4)19(25)22(23)16-9-7-6-8-10-16/h5-10,15,17H,11-13H2,1-4H3/b14-5+/t15-,17-,21+/m1/s1
InChIKeyNLNDYPJLSKKVDV-QBHSDQSSSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 10712063) is (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is C/C=C(\C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is NLNDYPJLSKKVDV-QBHSDQSSSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-14(2)18(24)23-17-13-15-11-12-21(17,20(15,3)4)19(25)22(23)16-9-7-6-8-10-16/h5-10,15,17H,11-13H2,1-4H3/b14-5+/t15-,17-,21+/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 338.45 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 10712063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).