4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide

C29H38ClN3O4 — CID 86612286

IUPAC4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
SMILESCOc1c(C)ccc2c1C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(Cl)cc3)CC1)O[C@H]2CNC=O
InChIInChI=1S/C29H38ClN3O4/c1-19-4-9-24-25(28(19)36-3)16-26(37-27(24)17-31-18-34)21-11-14-33(15-12-21)13-10-20(2)32-29(35)22-5-7-23(30)8-6-22/h4-9,18,20-21,26-27H,10-17H2,1-3H3,(H,31,34)(H,32,35)/t20?,26-,27-/m0/s1
InChIKeyWTOPXWFQIAYEHN-MPEZEPLXSA-N
MW528.09 g/mol
LogP4.31
Rot. Bonds10

About 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide

4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide (PubChem CID 86612286) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
PubChem CID86612286
Molecular FormulaC29H38ClN3O4
Molecular Weight528.09 g/mol
Exact Mass527.26
IUPAC Name4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
SMILESCOc1c(C)ccc2c1C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(Cl)cc3)CC1)O[C@H]2CNC=O
InChIInChI=1S/C29H38ClN3O4/c1-19-4-9-24-25(28(19)36-3)16-26(37-27(24)17-31-18-34)21-11-14-33(15-12-21)13-10-20(2)32-29(35)22-5-7-23(30)8-6-22/h4-9,18,20-21,26-27H,10-17H2,1-3H3,(H,31,34)(H,32,35)/t20?,26-,27-/m0/s1
InChIKeyWTOPXWFQIAYEHN-MPEZEPLXSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide
CID 44525610
4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
CID 44527009
N-[4-[4-[1-(1-amino-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide
CID 44527634
4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
CID 44527164
Methyl 2-[2-(4-chlorophenyl)-5-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butylcarbamoyl]phenoxy]acetate
CID 44527165
N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide
CID 44528885
4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
CID 44528888
4-(4-chlorophenyl)-N-[1-[2-(5-prop-2-enoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
CID 44529065
N-[4-[(4aS,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
CID 164610917
N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
CID 164616486
N-[4-[(4aR,10bR)-9-methoxy-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-3-chlorobenzamide
CID 164616861
N-[4-[(4aR,10bR)-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-4-yl]butyl]-4-chlorobenzamide
CID 164626243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide (CID 86612286) is 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide is COc1c(C)ccc2c1C[C@@H](C1CCN(CCC(C)NC(=O)c3ccc(Cl)cc3)CC1)O[C@H]2CNC=O.
What is the InChIKey of 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide?
The InChIKey is WTOPXWFQIAYEHN-MPEZEPLXSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-19-4-9-24-25(28(19)36-3)16-26(37-27(24)17-31-18-34)21-11-14-33(15-12-21)13-10-20(2)32-29(35)22-5-7-23(30)8-6-22/h4-9,18,20-21,26-27H,10-17H2,1-3H3,(H,31,34)(H,32,35)/t20?,26-,27-/m0/s1.
What are the key properties of 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide?
4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide has a molecular weight of 528.09 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 86612286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).