N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide

C38H45N7O6 — CID 169257324

IUPACN-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide
SMILESCOC1=C(n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCCN3C(=O)CCC(N4Cc5c(N)cccc5C4=O)C3=O)c2C)C=CCC1
InChIInChI=1S/C38H45N7O6/c1-23-34(41-42-45(23)29-13-6-7-14-32(29)50-5)35(47)40-28-21-24(38(2,3)4)15-17-31(28)51-20-9-8-19-43-33(46)18-16-30(37(43)49)44-22-26-25(36(44)48)11-10-12-27(26)39/h6,10-13,15,17,21,30H,7-9,14,16,18-20,22,39H2,1-5H3,(H,40,47)
InChIKeyKNQMORZPTUKDLN-UHFFFAOYSA-N
MW695.82 g/mol
LogP5.22
Rot. Bonds11

About N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide

N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide (PubChem CID 169257324) has the molecular formula C38H45N7O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide
PubChem CID169257324
Molecular FormulaC38H45N7O6
Molecular Weight695.82 g/mol
Exact Mass695.34
IUPAC NameN-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide
SMILESCOC1=C(n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCCN3C(=O)CCC(N4Cc5c(N)cccc5C4=O)C3=O)c2C)C=CCC1
InChIInChI=1S/C38H45N7O6/c1-23-34(41-42-45(23)29-13-6-7-14-32(29)50-5)35(47)40-28-21-24(38(2,3)4)15-17-31(28)51-20-9-8-19-43-33(46)18-16-30(37(43)49)44-22-26-25(36(44)48)11-10-12-27(26)39/h6,10-13,15,17,21,30H,7-9,14,16,18-20,22,39H2,1-5H3,(H,40,47)
InChIKeyKNQMORZPTUKDLN-UHFFFAOYSA-N
XLogP5.22
TPSA161.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
CID 169257394
N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247970
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248350
N-[5-tert-butyl-2-(3-methylbutoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247972
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione
CID 165021577
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
[3-[7-[[[2-(4-tert-butylphenyl)-2-oxoacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 155316211
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883
4-[[2-[1-[2-[4-[(E)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]butanamide
CID 156631390

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide (CID 169257324) is N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide is COC1=C(n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCCN3C(=O)CCC(N4Cc5c(N)cccc5C4=O)C3=O)c2C)C=CCC1.
What is the InChIKey of N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is KNQMORZPTUKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O6/c1-23-34(41-42-45(23)29-13-6-7-14-32(29)50-5)35(47)40-28-21-24(38(2,3)4)15-17-31(28)51-20-9-8-19-43-33(46)18-16-30(37(43)49)44-22-26-25(36(44)48)11-10-12-27(26)39/h6,10-13,15,17,21,30H,7-9,14,16,18-20,22,39H2,1-5H3,(H,40,47).
What are the key properties of N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide?
N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 695.82 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169257324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).