N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide

C22H25ClN2O6 — CID 4133859

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)NC3CC4CCC3C4)ccc12
InChIInChI=1S/C22H25ClN2O6/c1-11-15-5-4-14(8-18(15)31-22(29)20(11)23)30-10-19(27)24-17(9-26)21(28)25-16-7-12-2-3-13(16)6-12/h4-5,8,12-13,16-17,26H,2-3,6-7,9-10H2,1H3,(H,24,27)(H,25,28)
InChIKeyVDMGEGKMRSMHAU-UHFFFAOYSA-N
MW448.90 g/mol
LogP1.92
Rot. Bonds7

About N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide (PubChem CID 4133859) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide
PubChem CID4133859
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)NC3CC4CCC3C4)ccc12
InChIInChI=1S/C22H25ClN2O6/c1-11-15-5-4-14(8-18(15)31-22(29)20(11)23)30-10-19(27)24-17(9-26)21(28)25-16-7-12-2-3-13(16)6-12/h4-5,8,12-13,16-17,26H,2-3,6-7,9-10H2,1H3,(H,24,27)(H,25,28)
InChIKeyVDMGEGKMRSMHAU-UHFFFAOYSA-N
XLogP1.92
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-N-cyclopentyl-3-hydroxypropanamide
CID 4085923
(2S)-N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 6724288
N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 3430617
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 3699668
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
CID 4227978
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 98751984
(2S)-N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-[(2-pyridin-4-ylacetyl)amino]propanamide
CID 6724752
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
N-[(2S)-1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-carboxamide
CID 6667462

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide (CID 4133859) is N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide is Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)NC3CC4CCC3C4)ccc12.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide?
The InChIKey is VDMGEGKMRSMHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-11-15-5-4-14(8-18(15)31-22(29)20(11)23)30-10-19(27)24-17(9-26)21(28)25-16-7-12-2-3-13(16)6-12/h4-5,8,12-13,16-17,26H,2-3,6-7,9-10H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide has a molecular weight of 448.90 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 4133859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).