4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide

C29H32ClN3O4 — CID 91456335

IUPAC4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide
SMILESCN(C)c1nc(C2CC2)ccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(CO)CCO3)cc1
InChIInChI=1S/C29H32ClN3O4/c1-33(2)28-19(7-10-25(32-28)18-3-4-18)11-13-31-29(35)20-5-8-22(9-6-20)37-27-16-26-23(15-24(27)30)21(17-34)12-14-36-26/h5-10,15-16,18,21,34H,3-4,11-14,17H2,1-2H3,(H,31,35)
InChIKeyJKIPLHGSHJYTHB-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.30
Rot. Bonds9

About 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide

4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide (PubChem CID 91456335) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide
PubChem CID91456335
Molecular FormulaC29H32ClN3O4
Molecular Weight522.05 g/mol
Exact Mass521.21
IUPAC Name4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide
SMILESCN(C)c1nc(C2CC2)ccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(CO)CCO3)cc1
InChIInChI=1S/C29H32ClN3O4/c1-33(2)28-19(7-10-25(32-28)18-3-4-18)11-13-31-29(35)20-5-8-22(9-6-20)37-27-16-26-23(15-24(27)30)21(17-34)12-14-36-26/h5-10,15-16,18,21,34H,3-4,11-14,17H2,1-2H3,(H,31,35)
InChIKeyJKIPLHGSHJYTHB-UHFFFAOYSA-N
XLogP5.30
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-[4-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287176
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
sodium 6-chloro-7-[4-[2-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
[6-chloro-7-[4-[2-(2,4-dimethylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340077
CID 89121448
CID 89121448
4-[[6-chloro-4-[cyclopropylidene(hydroxy)methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-cyclopropyl-2-hydroxyphenyl)ethyl]benzamide
CID 126710122
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
[6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]methanol
CID 126710140
sodium 6-chloro-7-[4-[2-(2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600555
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide (CID 91456335) is 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide is CN(C)c1nc(C2CC2)ccc1CCNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(CO)CCO3)cc1.
What is the InChIKey of 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide?
The InChIKey is JKIPLHGSHJYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-33(2)28-19(7-10-25(32-28)18-3-4-18)11-13-31-29(35)20-5-8-22(9-6-20)37-27-16-26-23(15-24(27)30)21(17-34)12-14-36-26/h5-10,15-16,18,21,34H,3-4,11-14,17H2,1-2H3,(H,31,35).
What are the key properties of 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide?
4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide has a molecular weight of 522.05 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-[6-cyclopropyl-2-(dimethylamino)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 91456335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).