N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide

C21H21ClN2O4 — CID 29132040

IUPACN-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide
SMILESCc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)Nc3ccnc(Cl)c3)cc12
InChIInChI=1S/C21H21ClN2O4/c1-12(2)27-17-11-18-16(13(3)8-21(26)28-18)9-14(17)4-5-20(25)24-15-6-7-23-19(22)10-15/h6-12H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyOTRXUGSVQLESAH-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.51
Rot. Bonds6

About N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide

N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide (PubChem CID 29132040) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide
PubChem CID29132040
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide
SMILESCc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)Nc3ccnc(Cl)c3)cc12
InChIInChI=1S/C21H21ClN2O4/c1-12(2)27-17-11-18-16(13(3)8-21(26)28-18)9-14(17)4-5-20(25)24-15-6-7-23-19(22)10-15/h6-12H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyOTRXUGSVQLESAH-UHFFFAOYSA-N
XLogP4.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)pentanoic acid
CID 24849669
6-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)hexanoic acid
CID 24849709
7-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)heptanoic acid
CID 24849846
8-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)octanoic acid
CID 24849847
9-(4-(3,5-dichloropyridin-4-ylamino)-7-methoxy-2-oxo-2H-chromen-8-yloxy)nonanoic acid
CID 24849885
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4903904
2-((8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)-N-(pyridin-3-ylmethyl)propanamide
CID 4904302
2-((4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)-N-(pyridin-3-ylmethyl)acetamide
CID 4974467
2-((4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)-N-(pyridin-4-ylmethyl)acetamide
CID 4975085
N-(pyridin-3-yl)-2-((3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 17584709
N-(3-chloro-4-pyridinyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 24818283
2-[2-Oxo-7-(pyridin-3-ylmethoxy)-2H-chromen-4-yl]acetamide
CID 45483665

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide (CID 29132040) is N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide is Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)Nc3ccnc(Cl)c3)cc12.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide?
The InChIKey is OTRXUGSVQLESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12(2)27-17-11-18-16(13(3)8-21(26)28-18)9-14(17)4-5-20(25)24-15-6-7-23-19(22)10-15/h6-12H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide?
N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide has a molecular weight of 400.86 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-3-(4-methyl-2-oxo-7-propan-2-yloxychromen-6-yl)propanamide is sourced from PubChem (CID 29132040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).