2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide

C21H27N3O2 — CID 68754311

IUPAC2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
SMILESCCc1nc2ccccc2c(=O)n1NC(=O)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H27N3O2/c1-4-18-22-17-8-6-5-7-15(17)20(26)24(18)23-19(25)11-13-9-10-14-12-16(13)21(14,2)3/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,23,25)/t13-,14-,16-/m0/s1
InChIKeyGMTCWDXCABDCQU-DZKIICNBSA-N
MW353.47 g/mol
LogP3.49
Rot. Bonds4

About 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide

2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide (PubChem CID 68754311) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
PubChem CID68754311
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
SMILESCCc1nc2ccccc2c(=O)n1NC(=O)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H27N3O2/c1-4-18-22-17-8-6-5-7-15(17)20(26)24(18)23-19(25)11-13-9-10-14-12-16(13)21(14,2)3/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,23,25)/t13-,14-,16-/m0/s1
InChIKeyGMTCWDXCABDCQU-DZKIICNBSA-N
XLogP3.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide (CID 68754311) is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide is CCc1nc2ccccc2c(=O)n1NC(=O)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is GMTCWDXCABDCQU-DZKIICNBSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-18-22-17-8-6-5-7-15(17)20(26)24(18)23-19(25)11-13-9-10-14-12-16(13)21(14,2)3/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,23,25)/t13-,14-,16-/m0/s1.
What are the key properties of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide?
2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 353.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 68754311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).