(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C29H21Cl2N7O2 — CID 167222758

IUPAC(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2cc(-c3cnc([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H21Cl2N7O2/c30-17-3-5-23(37-13-25(31)35-36-37)18(10-17)16-8-24-19-11-20(19)28(38(24)27(40)9-16)29-32-12-22(34-29)15-1-4-21-14(7-15)2-6-26(39)33-21/h1,3-5,7-10,12-13,19-20,28H,2,6,11H2,(H,32,34)(H,33,39)/t19-,20+,28+/m1/s1
InChIKeyBPRWYTAJWFSERF-HNPLUWAHSA-N
MW570.44 g/mol
LogP5.38
Rot. Bonds4

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167222758) 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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167222758
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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=C1CCc2cc(-c3cnc([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C29H21Cl2N7O2/c30-17-3-5-23(37-13-25(31)35-36-37)18(10-17)16-8-24-19-11-20(19)28(38(24)27(40)9-16)29-32-12-22(34-29)15-1-4-21-14(7-15)2-6-26(39)33-21/h1,3-5,7-10,12-13,19-20,28H,2,6,11H2,(H,32,34)(H,33,39)/t19-,20+,28+/m1/s1
InChIKeyBPRWYTAJWFSERF-HNPLUWAHSA-N
XLogP5.38
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167222758) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=C1CCc2cc(-c3cnc([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is BPRWYTAJWFSERF-HNPLUWAHSA-N. The full InChI is InChI=1S/C29H21Cl2N7O2/c30-17-3-5-23(37-13-25(31)35-36-37)18(10-17)16-8-24-19-11-20(19)28(38(24)27(40)9-16)29-32-12-22(34-29)15-1-4-21-14(7-15)2-6-26(39)33-21/h1,3-5,7-10,12-13,19-20,28H,2,6,11H2,(H,32,34)(H,33,39)/t19-,20+,28+/m1/s1.
What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 570.44 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).