benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate

C42H56BN3O6 — CID 176875053

IUPACbenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCCn1c(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C42H56BN3O6/c1-10-46-36-17-16-32(43-51-41(5,6)42(7,8)52-43)23-33(36)35(24-40(3,4)27-47)38(46)34-22-31(25-44-37(34)28(2)49-9)30-18-20-45(21-19-30)39(48)50-26-29-14-12-11-13-15-29/h11-17,22-23,25,28,30,47H,10,18-21,24,26-27H2,1-9H3/t28-/m0/s1
InChIKeyWBSWNCOSLWOYHP-NDEPHWFRSA-N
MW709.74 g/mol
LogP7.81
Rot. Bonds11

About benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate

benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 176875053) has the molecular formula C42H56BN3O6 and a molecular weight of 709.74 g/mol. Its IUPAC name is benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID176875053
Molecular FormulaC42H56BN3O6
Molecular Weight709.74 g/mol
Exact Mass709.43
IUPAC Namebenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCCn1c(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C42H56BN3O6/c1-10-46-36-17-16-32(43-51-41(5,6)42(7,8)52-43)23-33(36)35(24-40(3,4)27-47)38(46)34-22-31(25-44-37(34)28(2)49-9)30-18-20-45(21-19-30)39(48)50-26-29-14-12-11-13-15-29/h11-17,22-23,25,28,30,47H,10,18-21,24,26-27H2,1-9H3/t28-/m0/s1
InChIKeyWBSWNCOSLWOYHP-NDEPHWFRSA-N
XLogP7.81
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.74
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-4-[3-[2-[2-[(1S)-1-methoxyethyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]-1-(2-propan-2-yloxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]piperazine-2-carboxylic acid
CID 169323922
3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 174216720
3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 161263247
3-[2-[5-(4-ethylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 176749469
(1R,5S,7R)-7-[5-[3-[3-(diazinane-3-carbonyloxy)-2,2-dimethylpropyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(9H-fluoren-9-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 174053133
[3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropyl] acetate
CID 178173293
benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 162764169
(3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid
CID 174052977
[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178087275
methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 175590842
benzyl 4-[5-[5-bromo-3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 176850829
tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 170238288

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate (CID 176875053) is benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate is CCn1c(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is WBSWNCOSLWOYHP-NDEPHWFRSA-N. The full InChI is InChI=1S/C42H56BN3O6/c1-10-46-36-17-16-32(43-51-41(5,6)42(7,8)52-43)23-33(36)35(24-40(3,4)27-47)38(46)34-22-31(25-44-37(34)28(2)49-9)30-18-20-45(21-19-30)39(48)50-26-29-14-12-11-13-15-29/h11-17,22-23,25,28,30,47H,10,18-21,24,26-27H2,1-9H3/t28-/m0/s1.
What are the key properties of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate?
benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 709.74 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 176875053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).