(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C24H31NO2 — CID 124793266

IUPAC(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)cc(C2(CNC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)CCOCC2)c1
InChIInChI=1S/C24H31NO2/c1-16-11-17(2)13-19(12-16)23(7-9-27-10-8-23)15-25-22(26)20-14-18-3-4-21(20)24(18)5-6-24/h3-4,11-13,18,20-21H,5-10,14-15H2,1-2H3,(H,25,26)/t18-,20-,21-/m1/s1
InChIKeyGCTUTPYSXRQPAG-HMXCVIKNSA-N
MW365.52 g/mol
LogP4.07
Rot. Bonds4

About (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 124793266) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID124793266
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)cc(C2(CNC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)CCOCC2)c1
InChIInChI=1S/C24H31NO2/c1-16-11-17(2)13-19(12-16)23(7-9-27-10-8-23)15-25-22(26)20-14-18-3-4-21(20)24(18)5-6-24/h3-4,11-13,18,20-21H,5-10,14-15H2,1-2H3,(H,25,26)/t18-,20-,21-/m1/s1
InChIKeyGCTUTPYSXRQPAG-HMXCVIKNSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide with MolForge

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Related Compounds

N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-5-(2-methoxyphenyl)pyrazolidine-3-carboxamide
CID 75262074
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CID 18525387
2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182430
2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]acetamide
CID 46969712
N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46971842
(2S,4S)-2-methyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 120623333
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014293
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 52815194
N-[[4-(3-methylphenyl)oxan-4-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 100517750
2-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]oxane-3-carboxamide
CID 129000644
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 124793266) is (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1cc(C)cc(C2(CNC(=O)[C@@H]3C[C@H]4C=C[C@H]3C43CC3)CCOCC2)c1.
What is the InChIKey of (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is GCTUTPYSXRQPAG-HMXCVIKNSA-N. The full InChI is InChI=1S/C24H31NO2/c1-16-11-17(2)13-19(12-16)23(7-9-27-10-8-23)15-25-22(26)20-14-18-3-4-21(20)24(18)5-6-24/h3-4,11-13,18,20-21H,5-10,14-15H2,1-2H3,(H,25,26)/t18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 124793266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).