tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate

C40H51N5O6 — CID 171723139

IUPACtert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESC[C@@H]1CN(C2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)CCN1c1ccc2c(c1)[C@H](C)N(c1ccc(OCc3ccccc3)[nH]c1=O)C2=O
InChIInChI=1S/C40H51N5O6/c1-26-24-43(30-21-32(22-30)50-31-15-17-42(18-16-31)39(48)51-40(3,4)5)19-20-44(26)29-11-12-33-34(23-29)27(2)45(38(33)47)35-13-14-36(41-37(35)46)49-25-28-9-7-6-8-10-28/h6-14,23,26-27,30-32H,15-22,24-25H2,1-5H3,(H,41,46)/t26-,27+,30?,32?/m1/s1
InChIKeyLYIZHKXAZKPUDD-BFHKGQCSSA-N
MW697.88 g/mol
LogP6.13
Rot. Bonds8

About tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 171723139) has the molecular formula C40H51N5O6 and a molecular weight of 697.88 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID171723139
Molecular FormulaC40H51N5O6
Molecular Weight697.88 g/mol
Exact Mass697.38
IUPAC Nametert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESC[C@@H]1CN(C2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)CCN1c1ccc2c(c1)[C@H](C)N(c1ccc(OCc3ccccc3)[nH]c1=O)C2=O
InChIInChI=1S/C40H51N5O6/c1-26-24-43(30-21-32(22-30)50-31-15-17-42(18-16-31)39(48)51-40(3,4)5)19-20-44(26)29-11-12-33-34(23-29)27(2)45(38(33)47)35-13-14-36(41-37(35)46)49-25-28-9-7-6-8-10-28/h6-14,23,26-27,30-32H,15-22,24-25H2,1-5H3,(H,41,46)/t26-,27+,30?,32?/m1/s1
InChIKeyLYIZHKXAZKPUDD-BFHKGQCSSA-N
XLogP6.13
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
CID 166496473
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate;tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 167540560
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385410
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
CID 53385358
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate (CID 171723139) is tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate is C[C@@H]1CN(C2CC(OC3CCN(C(=O)OC(C)(C)C)CC3)C2)CCN1c1ccc2c(c1)[C@H](C)N(c1ccc(OCc3ccccc3)[nH]c1=O)C2=O.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is LYIZHKXAZKPUDD-BFHKGQCSSA-N. The full InChI is InChI=1S/C40H51N5O6/c1-26-24-43(30-21-32(22-30)50-31-15-17-42(18-16-31)39(48)51-40(3,4)5)19-20-44(26)29-11-12-33-34(23-29)27(2)45(38(33)47)35-13-14-36(41-37(35)46)49-25-28-9-7-6-8-10-28/h6-14,23,26-27,30-32H,15-22,24-25H2,1-5H3,(H,41,46)/t26-,27+,30?,32?/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 697.88 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-methyl-4-[(3S)-3-methyl-1-oxo-2-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)-3H-isoindol-5-yl]piperazin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 171723139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).