N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

C21H23NO4 — CID 98139915

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C21H23NO4/c1-11-16-5-6-18(23)12(2)20(16)26-21(25)17(11)9-19(24)22-10-15-8-13-3-4-14(15)7-13/h3-6,13-15,23H,7-10H2,1-2H3,(H,22,24)/t13-,14-,15-/m0/s1
InChIKeyBUBBOUMWDGPJCZ-KKUMJFAQSA-N
MW353.42 g/mol
LogP2.99
Rot. Bonds4

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (PubChem CID 98139915) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
PubChem CID98139915
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCc1c(CC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C21H23NO4/c1-11-16-5-6-18(23)12(2)20(16)26-21(25)17(11)9-19(24)22-10-15-8-13-3-4-14(15)7-13/h3-6,13-15,23H,7-10H2,1-2H3,(H,22,24)/t13-,14-,15-/m0/s1
InChIKeyBUBBOUMWDGPJCZ-KKUMJFAQSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 8016363
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296
4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 6067540
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (CID 98139915) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is Cc1c(CC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The InChIKey is BUBBOUMWDGPJCZ-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H23NO4/c1-11-16-5-6-18(23)12(2)20(16)26-21(25)17(11)9-19(24)22-10-15-8-13-3-4-14(15)7-13/h3-6,13-15,23H,7-10H2,1-2H3,(H,22,24)/t13-,14-,15-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide has a molecular weight of 353.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 98139915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).