(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C29H21Cl2N7O2 — CID 167574503

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCNc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C29H21Cl2N7O2/c1-32-29-18-4-2-14(8-25(18)40-35-29)16-6-22(33-12-16)28-21-11-20(21)24-7-15(9-27(39)38(24)28)19-10-17(30)3-5-23(19)37-13-26(31)34-36-37/h2-5,7-10,12-13,20-21,28H,6,11H2,1H3,(H,32,35)/t20-,21+,28+/m1/s1
InChIKeyGIMXTOBQKUVJNC-GGJMMHKRSA-N
MW570.44 g/mol
LogP6.13
Rot. Bonds5

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167574503) has the molecular formula C29H21Cl2N7O2 and a molecular weight of 570.44 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167574503
Molecular FormulaC29H21Cl2N7O2
Molecular Weight570.44 g/mol
Exact Mass569.11
IUPAC Name(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCNc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C29H21Cl2N7O2/c1-32-29-18-4-2-14(8-25(18)40-35-29)16-6-22(33-12-16)28-21-11-20(21)24-7-15(9-27(39)38(24)28)19-10-17(30)3-5-23(19)37-13-26(31)34-36-37/h2-5,7-10,12-13,20-21,28H,6,11H2,1H3,(H,32,35)/t20-,21+,28+/m1/s1
InChIKeyGIMXTOBQKUVJNC-GGJMMHKRSA-N
XLogP6.13
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Related Compounds

3-[4-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
CID 127029379
(6S,7S)-6-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 164001336
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047798
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066517
2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066523
5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066732
2-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066882
5-[5-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066885
5-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066933
2-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167066935
5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066987
5-[2-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-5-yl]-9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167066988

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167574503) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.
What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is CNc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is GIMXTOBQKUVJNC-GGJMMHKRSA-N. The full InChI is InChI=1S/C29H21Cl2N7O2/c1-32-29-18-4-2-14(8-25(18)40-35-29)16-6-22(33-12-16)28-21-11-20(21)24-7-15(9-27(39)38(24)28)19-10-17(30)3-5-23(19)37-13-26(31)34-36-37/h2-5,7-10,12-13,20-21,28H,6,11H2,1H3,(H,32,35)/t20-,21+,28+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 570.44 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).