tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C56H73N5O10Si — CID 155664245

IUPACtert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2OC(=O)NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C56H73N5O10Si/c1-55(2,3)70-54(66)61-32-41-35-67-36-42(33-61)51(41)69-53(65)60-49(38-16-11-9-12-17-38)40-18-15-19-43(30-40)68-34-37-20-22-39(23-21-37)52(64)58-29-14-10-13-28-57-31-47(71-72(7,8)56(4,5)6)44-24-26-46(62)50-45(44)25-27-48(63)59-50/h9,11-12,15-27,30,41-42,47,49,51,57,62H,10,13-14,28-29,31-36H2,1-8H3,(H,58,64)(H,59,63)(H,60,65)/t41?,42?,47-,49?,51?/m0/s1
InChIKeyCNIRZQGMQRRUOR-FUIJYFPKSA-N
MW1004.31 g/mol
LogP9.76
Rot. Bonds19

About tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 155664245) has the molecular formula C56H73N5O10Si and a molecular weight of 1004.31 g/mol. Its IUPAC name is tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID155664245
Molecular FormulaC56H73N5O10Si
Molecular Weight1004.31 g/mol
Exact Mass1003.51
IUPAC Nametert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2OC(=O)NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C56H73N5O10Si/c1-55(2,3)70-54(66)61-32-41-35-67-36-42(33-61)51(41)69-53(65)60-49(38-16-11-9-12-17-38)40-18-15-19-43(30-40)68-34-37-20-22-39(23-21-37)52(64)58-29-14-10-13-28-57-31-47(71-72(7,8)56(4,5)6)44-24-26-46(62)50-45(44)25-27-48(63)59-50/h9,11-12,15-27,30,41-42,47,49,51,57,62H,10,13-14,28-29,31-36H2,1-8H3,(H,58,64)(H,59,63)(H,60,65)/t41?,42?,47-,49?,51?/m0/s1
InChIKeyCNIRZQGMQRRUOR-FUIJYFPKSA-N
XLogP9.76
TPSA189.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.31
LogP ≤ 59.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 155664245) is tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2OC(=O)NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCCCNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1.
What is the InChIKey of tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is CNIRZQGMQRRUOR-FUIJYFPKSA-N. The full InChI is InChI=1S/C56H73N5O10Si/c1-55(2,3)70-54(66)61-32-41-35-67-36-42(33-61)51(41)69-53(65)60-49(38-16-11-9-12-17-38)40-18-15-19-43(30-40)68-34-37-20-22-39(23-21-37)52(64)58-29-14-10-13-28-57-31-47(71-72(7,8)56(4,5)6)44-24-26-46(62)50-45(44)25-27-48(63)59-50/h9,11-12,15-27,30,41-42,47,49,51,57,62H,10,13-14,28-29,31-36H2,1-8H3,(H,58,64)(H,59,63)(H,60,65)/t41?,42?,47-,49?,51?/m0/s1.
What are the key properties of tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 1004.31 g/mol, XLogP of 9.76, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 155664245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).