tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate

C40H50ClN5O4 — CID 71134908

IUPACtert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3c4ccccc4CN3C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C40H50ClN5O4/c1-39(2,3)50-38(49)46-28-30-10-8-9-13-33(30)35(46)27-36(47)42-34(26-29-14-16-32(41)17-15-29)37(48)44-22-24-45(25-23-44)40(18-20-43(4)21-19-40)31-11-6-5-7-12-31/h5-17,34-35H,18-28H2,1-4H3,(H,42,47)/t34-,35?/m1/s1
InChIKeyJBRMVPLZWROSCY-IFDNYZKCSA-N
MW700.32 g/mol
LogP6.01
Rot. Bonds8

About tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 71134908) has the molecular formula C40H50ClN5O4 and a molecular weight of 700.32 g/mol. Its IUPAC name is tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID71134908
Molecular FormulaC40H50ClN5O4
Molecular Weight700.32 g/mol
Exact Mass699.36
IUPAC Nametert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3c4ccccc4CN3C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C40H50ClN5O4/c1-39(2,3)50-38(49)46-28-30-10-8-9-13-33(30)35(46)27-36(47)42-34(26-29-14-16-32(41)17-15-29)37(48)44-22-24-45(25-23-44)40(18-20-43(4)21-19-40)31-11-6-5-7-12-31/h5-17,34-35H,18-28H2,1-4H3,(H,42,47)/t34-,35?/m1/s1
InChIKeyJBRMVPLZWROSCY-IFDNYZKCSA-N
XLogP6.01
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.32
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 142156479
tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58786343
(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
CID 58777852
tert-butyl 3-[[3-(4-chlorophenyl)-1-[3-(2-hydroxyethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76732423
tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58714321
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 24886260
tert-butyl 3-[[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22266215
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69075325
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21060127
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69153176
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143966303
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[3-(2-methoxy-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143966302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate (CID 71134908) is tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate is CN1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3c4ccccc4CN3C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JBRMVPLZWROSCY-IFDNYZKCSA-N. The full InChI is InChI=1S/C40H50ClN5O4/c1-39(2,3)50-38(49)46-28-30-10-8-9-13-33(30)35(46)27-36(47)42-34(26-29-14-16-32(41)17-15-29)37(48)44-22-24-45(25-23-44)40(18-20-43(4)21-19-40)31-11-6-5-7-12-31/h5-17,34-35H,18-28H2,1-4H3,(H,42,47)/t34-,35?/m1/s1.
What are the key properties of tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 700.32 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 71134908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).