tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C38H45ClFN5O5 — CID 165123692

IUPACtert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOCOc1cc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C38H45ClFN5O5/c1-38(2,3)50-37(46)45-24-12-13-25(45)20-44(16-14-24)35-30-19-31(39)32(29-18-27(49-22-47-5)17-23-9-6-7-11-28(23)29)33(40)34(30)41-36(42-35)48-21-26-10-8-15-43(26)4/h6-7,9,11,17-19,24-26H,8,10,12-16,20-22H2,1-5H3/t24-,25+,26+/m1/s1
InChIKeyGVXMGISBCIRVGI-ZNZIZOMTSA-N
MW706.26 g/mol
LogP7.68
Rot. Bonds8

About tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 165123692) has the molecular formula C38H45ClFN5O5 and a molecular weight of 706.26 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID165123692
Molecular FormulaC38H45ClFN5O5
Molecular Weight706.26 g/mol
Exact Mass705.31
IUPAC Nametert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCOCOc1cc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C38H45ClFN5O5/c1-38(2,3)50-37(46)45-24-12-13-25(45)20-44(16-14-24)35-30-19-31(39)32(29-18-27(49-22-47-5)17-23-9-6-7-11-28(23)29)33(40)34(30)41-36(42-35)48-21-26-10-8-15-43(26)4/h6-7,9,11,17-19,24-26H,8,10,12-16,20-22H2,1-5H3/t24-,25+,26+/m1/s1
InChIKeyGVXMGISBCIRVGI-ZNZIZOMTSA-N
XLogP7.68
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.26
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-chloro-2,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165123781
tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744417
methyl 3-[(1R,5S)-3-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanimidate
CID 167400331
tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103358
tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453874
tert-butyl (1S,6R)-3-[6-chloro-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 170561510
tert-butyl 3-[2-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170683478
tert-butyl (1R,5S)-3-[8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521535
(1R,5S)-3-[6-(2-chloro-6-cyanophenoxy)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenylmethoxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174185449
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
CID 171748800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 165123692) is tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is COCOc1cc(-c2c(Cl)cc3c(N4CC[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H]4CCCN4C)nc3c2F)c2ccccc2c1.
What is the InChIKey of tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is GVXMGISBCIRVGI-ZNZIZOMTSA-N. The full InChI is InChI=1S/C38H45ClFN5O5/c1-38(2,3)50-37(46)45-24-12-13-25(45)20-44(16-14-24)35-30-19-31(39)32(29-18-27(49-22-47-5)17-23-9-6-7-11-28(23)29)33(40)34(30)41-36(42-35)48-21-26-10-8-15-43(26)4/h6-7,9,11,17-19,24-26H,8,10,12-16,20-22H2,1-5H3/t24-,25+,26+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 706.26 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3-[6-chloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 165123692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).