tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H35ClN8O6 — CID 167621584

IUPACtert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C37H35ClN8O6/c1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44/h7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3/t25-,26+,32+/m1/s1
InChIKeyXIWLXTJKEAFSAQ-IWITZMJESA-N
MW723.19 g/mol
LogP7.51
Rot. Bonds5

About tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167621584) has the molecular formula C37H35ClN8O6 and a molecular weight of 723.19 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID167621584
Molecular FormulaC37H35ClN8O6
Molecular Weight723.19 g/mol
Exact Mass722.24
IUPAC Nametert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C37H35ClN8O6/c1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44/h7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3/t25-,26+,32+/m1/s1
InChIKeyXIWLXTJKEAFSAQ-IWITZMJESA-N
XLogP7.51
TPSA159.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.19
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

(1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167537070
(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167680176
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167701768
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167536045
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167536046
9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167540159
(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167571359
tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167571360
tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167571361
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167573242
9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167573503
9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167573504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167621584) is tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XIWLXTJKEAFSAQ-IWITZMJESA-N. The full InChI is InChI=1S/C37H35ClN8O6/c1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44/h7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3/t25-,26+,32+/m1/s1.
What are the key properties of tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 723.19 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167621584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).