tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate

C31H36Cl3IN6O4 — CID 166921998

IUPACtert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c3c(c2n1)OCCNc1c(Cl)cc(Cl)c(I)c1-3
InChIInChI=1S/C31H36Cl3IN6O4/c1-31(2,3)45-30(42)41-11-9-40(10-12-41)28-18-14-19(32)22-23-24(35)20(33)15-21(34)26(23)36-7-13-43-27(22)25(18)37-29(38-28)44-16-17-6-5-8-39(17)4/h14-15,17,36H,5-13,16H2,1-4H3/t17-/m0/s1
InChIKeyPTJLBRBMDYCIFA-KRWDZBQOSA-N
MW789.93 g/mol
LogP7.20
Rot. Bonds4

About tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate

tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate (PubChem CID 166921998) has the molecular formula C31H36Cl3IN6O4 and a molecular weight of 789.93 g/mol. Its IUPAC name is tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate
PubChem CID166921998
Molecular FormulaC31H36Cl3IN6O4
Molecular Weight789.93 g/mol
Exact Mass788.09
IUPAC Nametert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c3c(c2n1)OCCNc1c(Cl)cc(Cl)c(I)c1-3
InChIInChI=1S/C31H36Cl3IN6O4/c1-31(2,3)45-30(42)41-11-9-40(10-12-41)28-18-14-19(32)22-23-24(35)20(33)15-21(34)26(23)36-7-13-43-27(22)25(18)37-29(38-28)44-16-17-6-5-8-39(17)4/h14-15,17,36H,5-13,16H2,1-4H3/t17-/m0/s1
InChIKeyPTJLBRBMDYCIFA-KRWDZBQOSA-N
XLogP7.20
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
CID 171582481
1-[4-[4,6,20-trichloro-15-[2-(dimethylamino)ethoxy]-3-fluoro-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazin-1-yl]prop-2-en-1-one
CID 163717796
tert-butyl 4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155233295
tert-butyl 7-[6-chloro-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435385
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222
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 (2R)-4-[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]-2-methylpiperazine-1-carboxylate
CID 166822941
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 166929117
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate (CID 166921998) is tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c3c(c2n1)OCCNc1c(Cl)cc(Cl)c(I)c1-3.
What is the InChIKey of tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate?
The InChIKey is PTJLBRBMDYCIFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H36Cl3IN6O4/c1-31(2,3)45-30(42)41-11-9-40(10-12-41)28-18-14-19(32)22-23-24(35)20(33)15-21(34)26(23)36-7-13-43-27(22)25(18)37-29(38-28)44-16-17-6-5-8-39(17)4/h14-15,17,36H,5-13,16H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate?
tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate has a molecular weight of 789.93 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4,6,20-trichloro-3-iodo-15-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-11-oxa-8,14,16-triazatetracyclo[10.8.0.02,7.013,18]icosa-1(20),2(7),3,5,12,14,16,18-octaen-17-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166921998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).