tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C45H65N7O7 — CID 155743101

IUPACtert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESC#CCN1CCN(CCOCCOCCOCCOCCCCn2c(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)CC4)c4ccncc43)nc3cc(CC)ccc32)CC1
InChIInChI=1S/C45H65N7O7/c1-6-16-48-20-22-49(23-21-48)24-26-56-28-30-58-32-31-57-29-27-55-25-9-8-17-51-39-11-10-36(7-2)33-38(39)47-41(51)35-52-40-34-46-15-12-37(40)45(42(52)53)13-18-50(19-14-45)43(54)59-44(3,4)5/h1,10-12,15,33-34H,7-9,13-14,16-32,35H2,2-5H3
InChIKeyLRQXPHZDQZWZGF-UHFFFAOYSA-N
MW816.06 g/mol
LogP4.91
Rot. Bonds21

About tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 155743101) has the molecular formula C45H65N7O7 and a molecular weight of 816.06 g/mol. Its IUPAC name is tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
PubChem CID155743101
Molecular FormulaC45H65N7O7
Molecular Weight816.06 g/mol
Exact Mass815.49
IUPAC Nametert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESC#CCN1CCN(CCOCCOCCOCCOCCCCn2c(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)CC4)c4ccncc43)nc3cc(CC)ccc32)CC1
InChIInChI=1S/C45H65N7O7/c1-6-16-48-20-22-49(23-21-48)24-26-56-28-30-58-32-31-57-29-27-55-25-9-8-17-51-39-11-10-36(7-2)33-38(39)47-41(51)35-52-40-34-46-15-12-37(40)45(42(52)53)13-18-50(19-14-45)43(54)59-44(3,4)5/h1,10-12,15,33-34H,7-9,13-14,16-32,35H2,2-5H3
InChIKeyLRQXPHZDQZWZGF-UHFFFAOYSA-N
XLogP4.91
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131619
ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156650018
tert-butyl 1'-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131535
1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156649922
(Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one
CID 156649818
4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 129202309
4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile
CID 161140779
6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146592956
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517653
tert-butyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 137371162
2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
CID 164626414
1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 134286975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The IUPAC name of tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 155743101) is tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.
What is the SMILES notation for tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The canonical SMILES for tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is C#CCN1CCN(CCOCCOCCOCCOCCCCn2c(CN3C(=O)C4(CCN(C(=O)OC(C)(C)C)CC4)c4ccncc43)nc3cc(CC)ccc32)CC1.
What is the InChIKey of tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The InChIKey is LRQXPHZDQZWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N7O7/c1-6-16-48-20-22-49(23-21-48)24-26-56-28-30-58-32-31-57-29-27-55-25-9-8-17-51-39-11-10-36(7-2)33-38(39)47-41(51)35-52-40-34-46-15-12-37(40)45(42(52)53)13-18-50(19-14-45)43(54)59-44(3,4)5/h1,10-12,15,33-34H,7-9,13-14,16-32,35H2,2-5H3.
What are the key properties of tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 816.06 g/mol, XLogP of 4.91, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 155743101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).